1-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea

C16H14ClN5O — CID 600066

IUPAC1-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
SMILESCn1cnc(-c2ccccc2NC(=O)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C16H14ClN5O/c1-22-10-18-15(21-22)13-7-2-3-8-14(13)20-16(23)19-12-6-4-5-11(17)9-12/h2-10H,1H3,(H2,19,20,23)
InChIKeyNINLKVBLHBAVHG-UHFFFAOYSA-N
MW327.78 g/mol
LogP3.78
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea

1-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea (PubChem CID 600066) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
PubChem CID600066
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC Name1-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
SMILESCn1cnc(-c2ccccc2NC(=O)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C16H14ClN5O/c1-22-10-18-15(21-22)13-7-2-3-8-14(13)20-16(23)19-12-6-4-5-11(17)9-12/h2-10H,1H3,(H2,19,20,23)
InChIKeyNINLKVBLHBAVHG-UHFFFAOYSA-N
XLogP3.78
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]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-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea (CID 600066) is 1-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea is Cn1cnc(-c2ccccc2NC(=O)Nc2cccc(Cl)c2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The InChIKey is NINLKVBLHBAVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O/c1-22-10-18-15(21-22)13-7-2-3-8-14(13)20-16(23)19-12-6-4-5-11(17)9-12/h2-10H,1H3,(H2,19,20,23).
What are the key properties of 1-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea?
1-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea has a molecular weight of 327.78 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea is sourced from PubChem (CID 600066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).