4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

C11H11ClN4O3S — CID 60982539

IUPAC4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)NCc2ncn[nH]2)ccc1Cl
InChIInChI=1S/C11H11ClN4O3S/c1-20(18,19)9-4-7(2-3-8(9)12)11(17)13-5-10-14-6-15-16-10/h2-4,6H,5H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyBRHRYESDINBHSW-UHFFFAOYSA-N
MW314.75 g/mol
LogP0.79
Rot. Bonds4

About 4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 60982539) has the molecular formula C11H11ClN4O3S and a molecular weight of 314.75 g/mol. Its IUPAC name is 4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID60982539
Molecular FormulaC11H11ClN4O3S
Molecular Weight314.75 g/mol
Exact Mass314.02
IUPAC Name4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)NCc2ncn[nH]2)ccc1Cl
InChIInChI=1S/C11H11ClN4O3S/c1-20(18,19)9-4-7(2-3-8(9)12)11(17)13-5-10-14-6-15-16-10/h2-4,6H,5H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyBRHRYESDINBHSW-UHFFFAOYSA-N
XLogP0.79
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 54883677
6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 60983185
2,6-dichloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 61041672
4-chloro-3-methylsulfonylbenzohydrazide
CID 43091103
4-chloro-N-[(2S)-2-hydroxypropyl]-3-methylsulfonylbenzamide
CID 83059203
3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64547641
3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 113244827
4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64530382
4-ethoxy-3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60982282
4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide
CID 32969715
3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368933
3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60983434

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 60982539) is 4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is CS(=O)(=O)c1cc(C(=O)NCc2ncn[nH]2)ccc1Cl.
What is the InChIKey of 4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is BRHRYESDINBHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O3S/c1-20(18,19)9-4-7(2-3-8(9)12)11(17)13-5-10-14-6-15-16-10/h2-4,6H,5H2,1H3,(H,13,17)(H,14,15,16).
What are the key properties of 4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 314.75 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 60982539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).