2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide

C12H13ClN4O3S — CID 146146659

IUPAC2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide
SMILESCCc1nc(NC(=O)c2ccc(S(C)(=O)=O)cc2Cl)n[nH]1
InChIInChI=1S/C12H13ClN4O3S/c1-3-10-14-12(17-16-10)15-11(18)8-5-4-7(6-9(8)13)21(2,19)20/h4-6H,3H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyMSWRGXHTDQHODD-UHFFFAOYSA-N
MW328.78 g/mol
LogP1.68
Rot. Bonds4

About 2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide

2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide (PubChem CID 146146659) has the molecular formula C12H13ClN4O3S and a molecular weight of 328.78 g/mol. Its IUPAC name is 2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide
PubChem CID146146659
Molecular FormulaC12H13ClN4O3S
Molecular Weight328.78 g/mol
Exact Mass328.04
IUPAC Name2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide
SMILESCCc1nc(NC(=O)c2ccc(S(C)(=O)=O)cc2Cl)n[nH]1
InChIInChI=1S/C12H13ClN4O3S/c1-3-10-14-12(17-16-10)15-11(18)8-5-4-7(6-9(8)13)21(2,19)20/h4-6H,3H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyMSWRGXHTDQHODD-UHFFFAOYSA-N
XLogP1.68
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(4-chloro-3-iodophenyl)-4-methylsulfonylbenzamide
CID 121004678
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CID 23938449
2-chloro-N-[3-(1H-indazol-3-yl)phenyl]-4-methylsulfonylbenzamide
CID 50914465
2-chloro-4-methylsulfonyl-N-(2-phenylacetyl)benzamide
CID 174982154
4-N-[4-[(2-chloro-4-methylsulfonylbenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118424136
2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 25261062
2-chloro-N-[3-[6-(diethylaminomethyl)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide
CID 74762772
2-chloro-4-methylsulfonyl-N-(2-morpholin-4-ylphenyl)benzamide
CID 1486987
4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 78927700
2-chloro-N-(2-chloro-5-methylsulfonylphenyl)furan-3-carboxamide
CID 106685589
2-chloro-N-[3-[6-(dimethylamino)quinolin-2-yl]phenyl]-4-methylsulfonylbenzamide
CID 74763767
4-acetyl-N-(5-ethyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide
CID 75498910

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide (CID 146146659) is 2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide is CCc1nc(NC(=O)c2ccc(S(C)(=O)=O)cc2Cl)n[nH]1.
What is the InChIKey of 2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide?
The InChIKey is MSWRGXHTDQHODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3S/c1-3-10-14-12(17-16-10)15-11(18)8-5-4-7(6-9(8)13)21(2,19)20/h4-6H,3H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide?
2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide has a molecular weight of 328.78 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 146146659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).