3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide

C12H9ClN4OS — CID 58190066

IUPAC3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NC3=NN=NC3)sc2c1
InChIInChI=1S/C12H9ClN4OS/c1-6-2-3-7-8(4-6)19-11(10(7)13)12(18)15-9-5-14-17-16-9/h2-4H,5H2,1H3,(H,14,15,16,18)
InChIKeyZGNARCCOCYMJAB-UHFFFAOYSA-N
MW292.75 g/mol
LogP3.37
Rot. Bonds1

About 3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide

3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 58190066) has the molecular formula C12H9ClN4OS and a molecular weight of 292.75 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID58190066
Molecular FormulaC12H9ClN4OS
Molecular Weight292.75 g/mol
Exact Mass292.02
IUPAC Name3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NC3=NN=NC3)sc2c1
InChIInChI=1S/C12H9ClN4OS/c1-6-2-3-7-8(4-6)19-11(10(7)13)12(18)15-9-5-14-17-16-9/h2-4H,5H2,1H3,(H,14,15,16,18)
InChIKeyZGNARCCOCYMJAB-UHFFFAOYSA-N
XLogP3.37
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(2-chlorophenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 896642
3-chloro-N-(4,6-dimethyl-2-pyridinyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 2165647
3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 4582019
3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide
CID 2931449
3-chloro-6-methyl-N-piperidin-1-yl-1-benzothiophene-2-carboxamide
CID 17373888
3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2932756
3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 4093726
3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide
CID 17013549
3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide
CID 3465237
3-chloro-6-fluoro-N-(2-hydroxy-4-methylphenyl)-1-benzothiophene-2-carboxamide
CID 16573611
ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4258890
3-chloro-6-methyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 162670824

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide (CID 58190066) is 3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)NC3=NN=NC3)sc2c1.
What is the InChIKey of 3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZGNARCCOCYMJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4OS/c1-6-2-3-7-8(4-6)19-11(10(7)13)12(18)15-9-5-14-17-16-9/h2-4H,5H2,1H3,(H,14,15,16,18).
What are the key properties of 3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide?
3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 292.75 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58190066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).