2-[5-(5-bromo-2-methoxyphenyl)-3-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]ethanesulfonamide

C18H25BrN4O3S — CID 167753681

IUPAC2-[5-(5-bromo-2-methoxyphenyl)-3-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]ethanesulfonamide
SMILESCOc1ccc(Br)cc1-c1nc(C2CCC(C)CC2)nn1CCS(N)(=O)=O
InChIInChI=1S/C18H25BrN4O3S/c1-12-3-5-13(6-4-12)17-21-18(23(22-17)9-10-27(20,24)25)15-11-14(19)7-8-16(15)26-2/h7-8,11-13H,3-6,9-10H2,1-2H3,(H2,20,24,25)
InChIKeyVXTWAVRZTMAKBJ-UHFFFAOYSA-N
MW457.39 g/mol
LogP3.30
Rot. Bonds6

About 2-[5-(5-bromo-2-methoxyphenyl)-3-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]ethanesulfonamide

2-[5-(5-bromo-2-methoxyphenyl)-3-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]ethanesulfonamide (PubChem CID 167753681) has the molecular formula C18H25BrN4O3S and a molecular weight of 457.39 g/mol. Its IUPAC name is 2-[5-(5-bromo-2-methoxyphenyl)-3-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[5-(5-bromo-2-methoxyphenyl)-3-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]ethanesulfonamide
PubChem CID167753681
Molecular FormulaC18H25BrN4O3S
Molecular Weight457.39 g/mol
Exact Mass456.08
IUPAC Name2-[5-(5-bromo-2-methoxyphenyl)-3-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]ethanesulfonamide
SMILESCOc1ccc(Br)cc1-c1nc(C2CCC(C)CC2)nn1CCS(N)(=O)=O
InChIInChI=1S/C18H25BrN4O3S/c1-12-3-5-13(6-4-12)17-21-18(23(22-17)9-10-27(20,24)25)15-11-14(19)7-8-16(15)26-2/h7-8,11-13H,3-6,9-10H2,1-2H3,(H2,20,24,25)
InChIKeyVXTWAVRZTMAKBJ-UHFFFAOYSA-N
XLogP3.30
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromo-2-methoxyphenyl)-3-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]ethanesulfonamide?
The IUPAC name of 2-[5-(5-bromo-2-methoxyphenyl)-3-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]ethanesulfonamide (CID 167753681) is 2-[5-(5-bromo-2-methoxyphenyl)-3-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]ethanesulfonamide.
What is the SMILES notation for 2-[5-(5-bromo-2-methoxyphenyl)-3-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]ethanesulfonamide?
The canonical SMILES for 2-[5-(5-bromo-2-methoxyphenyl)-3-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]ethanesulfonamide is COc1ccc(Br)cc1-c1nc(C2CCC(C)CC2)nn1CCS(N)(=O)=O.
What is the InChIKey of 2-[5-(5-bromo-2-methoxyphenyl)-3-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]ethanesulfonamide?
The InChIKey is VXTWAVRZTMAKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4O3S/c1-12-3-5-13(6-4-12)17-21-18(23(22-17)9-10-27(20,24)25)15-11-14(19)7-8-16(15)26-2/h7-8,11-13H,3-6,9-10H2,1-2H3,(H2,20,24,25).
What are the key properties of 2-[5-(5-bromo-2-methoxyphenyl)-3-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]ethanesulfonamide?
2-[5-(5-bromo-2-methoxyphenyl)-3-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]ethanesulfonamide has a molecular weight of 457.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-bromo-2-methoxyphenyl)-3-(4-methylcyclohexyl)-1,2,4-triazol-1-yl]ethanesulfonamide is sourced from PubChem (CID 167753681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).