3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid

C17H22N4O4S — CID 131918632

IUPAC3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCc1nncn1C1CCCCC1
InChIInChI=1S/C17H22N4O4S/c1-12-7-8-13(17(22)23)9-15(12)26(24,25)19-10-16-20-18-11-21(16)14-5-3-2-4-6-14/h7-9,11,14,19H,2-6,10H2,1H3,(H,22,23)
InChIKeyRUUSJFGRZFSOTL-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.27
Rot. Bonds6

About 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid

3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid (PubChem CID 131918632) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid
PubChem CID131918632
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCc1nncn1C1CCCCC1
InChIInChI=1S/C17H22N4O4S/c1-12-7-8-13(17(22)23)9-15(12)26(24,25)19-10-16-20-18-11-21(16)14-5-3-2-4-6-14/h7-9,11,14,19H,2-6,10H2,1H3,(H,22,23)
InChIKeyRUUSJFGRZFSOTL-UHFFFAOYSA-N
XLogP2.27
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 131943415
N-[3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]phenyl]acetamide
CID 131945022
4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
CID 60744737
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 131950709
3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
CID 79177663
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3-(methanesulfonamido)propanamide
CID 91843426
3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 106275642
3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
CID 43214883
3-(dicyclopropylmethylsulfamoyl)-4-methylbenzoic acid
CID 60715494
4-methyl-3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072748
4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 112726216
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid (CID 131918632) is 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NCc1nncn1C1CCCCC1.
What is the InChIKey of 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid?
The InChIKey is RUUSJFGRZFSOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-12-7-8-13(17(22)23)9-15(12)26(24,25)19-10-16-20-18-11-21(16)14-5-3-2-4-6-14/h7-9,11,14,19H,2-6,10H2,1H3,(H,22,23).
What are the key properties of 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid?
3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid has a molecular weight of 378.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 131918632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).