1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea

C21H22ClN5O — CID 56519837

IUPAC1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea
SMILESCC(c1ccccc1Cl)N(C)C(=O)Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C21H22ClN5O/c1-13(17-5-3-4-6-18(17)22)27(2)21(28)23-16-11-9-15(10-12-16)20-24-19(25-26-20)14-7-8-14/h3-6,9-14H,7-8H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyJHIJDAMADNEFRU-UHFFFAOYSA-N
MW395.89 g/mol
LogP5.23
Rot. Bonds5

About 1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea

1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea (PubChem CID 56519837) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea
PubChem CID56519837
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea
SMILESCC(c1ccccc1Cl)N(C)C(=O)Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C21H22ClN5O/c1-13(17-5-3-4-6-18(17)22)27(2)21(28)23-16-11-9-15(10-12-16)20-24-19(25-26-20)14-7-8-14/h3-6,9-14H,7-8H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyJHIJDAMADNEFRU-UHFFFAOYSA-N
XLogP5.23
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea 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-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea
CID 56519582
5-cyclopropyl-3-phenyl-1H-1,2,4-triazole
CID 61338880
9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120988565
1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 56518554
1-[1-(2-chlorophenyl)ethyl]-1,3-dimethylurea
CID 47306890
2-(6-aminopurin-9-yl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 138034324
4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(4-hydroxy-2-methylpentyl)benzamide
CID 111750800
2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid
CID 119958609
4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide
CID 56518428
N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(2S)-3-methylbutan-2-yl]oxamide
CID 95773539
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide
CID 166182463
(2R)-N-(4-methoxyphenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 97252833

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea?
The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea (CID 56519837) is 1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea is CC(c1ccccc1Cl)N(C)C(=O)Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea?
The InChIKey is JHIJDAMADNEFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-13(17-5-3-4-6-18(17)22)27(2)21(28)23-16-11-9-15(10-12-16)20-24-19(25-26-20)14-7-8-14/h3-6,9-14H,7-8H2,1-2H3,(H,23,28)(H,24,25,26).
What are the key properties of 1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea?
1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea has a molecular weight of 395.89 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea is sourced from PubChem (CID 56519837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).