ISDA: 1AL7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HST

IUPAC Name: 4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1c[nH]nn1

InChI: InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)

InChI Key: QWENRTYMTSOGBR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H25 N3 O2 S

Molecular weight: 299.432

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 13

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	5-[(1-pentylhexyl)sulfanyl]-1H-1,2,3-triazole-4-carboxylic acid
OpenEye OEToolkits	1.5.0	5-undecan-6-ylsulfanyl-1H-1,2,3-triazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1nnnc1SC(CCCCC)CCCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCCC(CCCCC)Sc1[nH]nnc1C(O)=O
SMILES	CACTVS	3.341	CCCCCC(CCCCC)Sc1[nH]nnc1C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCCC(CCCCC)Sc1c(nn[nH]1)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	CCCCCC(CCCCC)Sc1c(nn[nH]1)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKey	InChI	1.03	GROSWUGUHPUYIU-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
DrugBank	DB04374
PubChem	444302