1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea

C27H35N5O — CID 10741994

IUPAC1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(-c3n[nH]c(C)n3)cc2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C27H35N5O/c1-18-15-19(2)25(20(3)16-18)29-27(33)32(24-9-7-5-6-8-10-24)17-22-11-13-23(14-12-22)26-28-21(4)30-31-26/h11-16,24H,5-10,17H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKeyIFRBRNSHNRMHSR-UHFFFAOYSA-N
MW445.61 g/mol
LogP6.46
Rot. Bonds5

About 1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea

1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 10741994) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID10741994
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(-c3n[nH]c(C)n3)cc2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C27H35N5O/c1-18-15-19(2)25(20(3)16-18)29-27(33)32(24-9-7-5-6-8-10-24)17-22-11-13-23(14-12-22)26-28-21(4)30-31-26/h11-16,24H,5-10,17H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKeyIFRBRNSHNRMHSR-UHFFFAOYSA-N
XLogP6.46
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)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-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (CID 10741994) is 1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3n[nH]c(C)n3)cc2)C2CCCCCC2)c(C)c1.
What is the InChIKey of 1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is IFRBRNSHNRMHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-18-15-19(2)25(20(3)16-18)29-27(33)32(24-9-7-5-6-8-10-24)17-22-11-13-23(14-12-22)26-28-21(4)30-31-26/h11-16,24H,5-10,17H2,1-4H3,(H,29,33)(H,28,30,31).
What are the key properties of 1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 445.61 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 10741994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).