1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea

C22H31N5O — CID 138674558

IUPAC1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea
SMILESCC1CCCCC1NC(=O)NCCCc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C22H31N5O/c1-16-8-5-6-11-19(16)24-22(28)23-15-7-12-20-25-26-21(17-13-14-17)27(20)18-9-3-2-4-10-18/h2-4,9-10,16-17,19H,5-8,11-15H2,1H3,(H2,23,24,28)
InChIKeyVLTXLMXITFPPQX-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.96
Rot. Bonds7

About 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea

1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea (PubChem CID 138674558) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea
PubChem CID138674558
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea
SMILESCC1CCCCC1NC(=O)NCCCc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C22H31N5O/c1-16-8-5-6-11-19(16)24-22(28)23-15-7-12-20-25-26-21(17-13-14-17)27(20)18-9-3-2-4-10-18/h2-4,9-10,16-17,19H,5-8,11-15H2,1H3,(H2,23,24,28)
InChIKeyVLTXLMXITFPPQX-UHFFFAOYSA-N
XLogP3.96
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea?
The IUPAC name of 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea (CID 138674558) is 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea.
What is the SMILES notation for 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea?
The canonical SMILES for 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea is CC1CCCCC1NC(=O)NCCCc1nnc(C2CC2)n1-c1ccccc1.
What is the InChIKey of 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea?
The InChIKey is VLTXLMXITFPPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-16-8-5-6-11-19(16)24-22(28)23-15-7-12-20-25-26-21(17-13-14-17)27(20)18-9-3-2-4-10-18/h2-4,9-10,16-17,19H,5-8,11-15H2,1H3,(H2,23,24,28).
What are the key properties of 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea?
1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea has a molecular weight of 381.52 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea is sourced from PubChem (CID 138674558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).