1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea

C20H22N6OS — CID 55701789

IUPAC1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1cccnc1-n1cncn1)Nc1ccccc1SC1CCCC1
InChIInChI=1S/C20H22N6OS/c27-20(23-12-15-6-5-11-22-19(15)26-14-21-13-24-26)25-17-9-3-4-10-18(17)28-16-7-1-2-8-16/h3-6,9-11,13-14,16H,1-2,7-8,12H2,(H2,23,25,27)
InChIKeyYPQVIPCMVHPRPR-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.02
Rot. Bonds6

About 1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea

1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea (PubChem CID 55701789) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
PubChem CID55701789
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1cccnc1-n1cncn1)Nc1ccccc1SC1CCCC1
InChIInChI=1S/C20H22N6OS/c27-20(23-12-15-6-5-11-22-19(15)26-14-21-13-24-26)25-17-9-3-4-10-18(17)28-16-7-1-2-8-16/h3-6,9-11,13-14,16H,1-2,7-8,12H2,(H2,23,25,27)
InChIKeyYPQVIPCMVHPRPR-UHFFFAOYSA-N
XLogP4.02
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea (CID 55701789) is 1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea is O=C(NCc1cccnc1-n1cncn1)Nc1ccccc1SC1CCCC1.
What is the InChIKey of 1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The InChIKey is YPQVIPCMVHPRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c27-20(23-12-15-6-5-11-22-19(15)26-14-21-13-24-26)25-17-9-3-4-10-18(17)28-16-7-1-2-8-16/h3-6,9-11,13-14,16H,1-2,7-8,12H2,(H2,23,25,27).
What are the key properties of 1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea has a molecular weight of 394.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 55701789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).