1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea

C12H15N5O3S — CID 2268406

IUPAC1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nn2c(C)nnc2C)cc1
InChIInChI=1S/C12H15N5O3S/c1-8-4-6-11(7-5-8)21(19,20)16-12(18)15-17-9(2)13-14-10(17)3/h4-7H,1-3H3,(H2,15,16,18)
InChIKeyZBGHVAZIEPSYIM-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.85
Rot. Bonds3

About 1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea

1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea (PubChem CID 2268406) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea
PubChem CID2268406
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nn2c(C)nnc2C)cc1
InChIInChI=1S/C12H15N5O3S/c1-8-4-6-11(7-5-8)21(19,20)16-12(18)15-17-9(2)13-14-10(17)3/h4-7H,1-3H3,(H2,15,16,18)
InChIKeyZBGHVAZIEPSYIM-UHFFFAOYSA-N
XLogP0.85
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea (CID 2268406) is 1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nn2c(C)nnc2C)cc1.
What is the InChIKey of 1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea?
The InChIKey is ZBGHVAZIEPSYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-8-4-6-11(7-5-8)21(19,20)16-12(18)15-17-9(2)13-14-10(17)3/h4-7H,1-3H3,(H2,15,16,18).
What are the key properties of 1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea?
1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea has a molecular weight of 309.35 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 2268406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).