1-(4-methylsulfonylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

C13H17N5O3S — CID 72861311

IUPAC1-(4-methylsulfonylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1nc(CCNC(=O)Nc2ccc(S(C)(=O)=O)cc2)n[nH]1
InChIInChI=1S/C13H17N5O3S/c1-9-15-12(18-17-9)7-8-14-13(19)16-10-3-5-11(6-4-10)22(2,20)21/h3-6H,7-8H2,1-2H3,(H2,14,16,19)(H,15,17,18)
InChIKeyJMZNEMCCCJWMIP-UHFFFAOYSA-N
MW323.38 g/mol
LogP0.88
Rot. Bonds5

About 1-(4-methylsulfonylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

1-(4-methylsulfonylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 72861311) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID72861311
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name1-(4-methylsulfonylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1nc(CCNC(=O)Nc2ccc(S(C)(=O)=O)cc2)n[nH]1
InChIInChI=1S/C13H17N5O3S/c1-9-15-12(18-17-9)7-8-14-13(19)16-10-3-5-11(6-4-10)22(2,20)21/h3-6H,7-8H2,1-2H3,(H2,14,16,19)(H,15,17,18)
InChIKeyJMZNEMCCCJWMIP-UHFFFAOYSA-N
XLogP0.88
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(4-methylsulfonylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea (CID 72861311) is 1-(4-methylsulfonylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea is Cc1nc(CCNC(=O)Nc2ccc(S(C)(=O)=O)cc2)n[nH]1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is JMZNEMCCCJWMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-9-15-12(18-17-9)7-8-14-13(19)16-10-3-5-11(6-4-10)22(2,20)21/h3-6H,7-8H2,1-2H3,(H2,14,16,19)(H,15,17,18).
What are the key properties of 1-(4-methylsulfonylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea?
1-(4-methylsulfonylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 323.38 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 72861311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).