1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

C22H24ClN5O — CID 7565861

IUPAC1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCc1ccccc1NC(=O)N(Cc1nnc2n1CCCCC2)c1cccc(Cl)c1
InChIInChI=1S/C22H24ClN5O/c1-16-8-4-5-11-19(16)24-22(29)28(18-10-7-9-17(23)14-18)15-21-26-25-20-12-3-2-6-13-27(20)21/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H,24,29)
InChIKeyVTKZNWXYHDMVIJ-UHFFFAOYSA-N
MW409.92 g/mol
LogP5.21
Rot. Bonds4

About 1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 7565861) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID7565861
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCc1ccccc1NC(=O)N(Cc1nnc2n1CCCCC2)c1cccc(Cl)c1
InChIInChI=1S/C22H24ClN5O/c1-16-8-4-5-11-19(16)24-22(29)28(18-10-7-9-17(23)14-18)15-21-26-25-20-12-3-2-6-13-27(20)21/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H,24,29)
InChIKeyVTKZNWXYHDMVIJ-UHFFFAOYSA-N
XLogP5.21
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)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

3-(4-chlorophenyl)-1-(2,3-dimethylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 1205150
3-(4-methoxyphenyl)-1-(3-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 7267284
1-(3-methoxyphenyl)-3-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 7267248
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 7267269
3-(3,4-dichlorophenyl)-1-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 27451077
3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 7566011
1-(2-ethylphenyl)-3-(3-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 7267329
1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 16609027
1-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 7267288
1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide
CID 60544393
3-cyclohexyl-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 34883544
3-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
CID 4752702

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 7565861) is 1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is Cc1ccccc1NC(=O)N(Cc1nnc2n1CCCCC2)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is VTKZNWXYHDMVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c1-16-8-4-5-11-19(16)24-22(29)28(18-10-7-9-17(23)14-18)15-21-26-25-20-12-3-2-6-13-27(20)21/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H,24,29).
What are the key properties of 1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 409.92 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 7565861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).