1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C16H16ClN7O — CID 171409301

IUPAC1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1ccc(NC(=O)N[C@@H](C)c2ncnn2-c2ncccn2)cc1Cl
InChIInChI=1S/C16H16ClN7O/c1-10-4-5-12(8-13(10)17)23-16(25)22-11(2)14-20-9-21-24(14)15-18-6-3-7-19-15/h3-9,11H,1-2H3,(H2,22,23,25)/t11-/m0/s1
InChIKeyOOBKQMIQOOYHFM-NSHDSACASA-N
MW357.81 g/mol
LogP2.90
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 171409301) has the molecular formula C16H16ClN7O and a molecular weight of 357.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID171409301
Molecular FormulaC16H16ClN7O
Molecular Weight357.81 g/mol
Exact Mass357.11
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1ccc(NC(=O)N[C@@H](C)c2ncnn2-c2ncccn2)cc1Cl
InChIInChI=1S/C16H16ClN7O/c1-10-4-5-12(8-13(10)17)23-16(25)22-11(2)14-20-9-21-24(14)15-18-6-3-7-19-15/h3-9,11H,1-2H3,(H2,22,23,25)/t11-/m0/s1
InChIKeyOOBKQMIQOOYHFM-NSHDSACASA-N
XLogP2.90
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.81
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409319
1-(3-chlorophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222164
1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409602
1-(2-chloro-4,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409507
1-(5-chloro-2-fluoro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221906
1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221938
1-(5-bromo-2-chloro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222205
1-(6-chloro-4-methyl-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221869
1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221871
N-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide
CID 171409555
methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate
CID 171409450
1-(5-chloro-2,4-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222135

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 171409301) is 1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is Cc1ccc(NC(=O)N[C@@H](C)c2ncnn2-c2ncccn2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is OOBKQMIQOOYHFM-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClN7O/c1-10-4-5-12(8-13(10)17)23-16(25)22-11(2)14-20-9-21-24(14)15-18-6-3-7-19-15/h3-9,11H,1-2H3,(H2,22,23,25)/t11-/m0/s1.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 357.81 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 171409301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).