1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate

C16H19N3O2 — CID 154763552

IUPAC1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate
SMILESO=C(OCc1ncn[nH]1)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C16H19N3O2/c20-16(21-10-15-17-11-18-19-15)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2,(H,17,18,19)
InChIKeyWBYOZVJEPXVOKZ-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.82
Rot. Bonds4

About 1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate

1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate (PubChem CID 154763552) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate
PubChem CID154763552
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate
SMILESO=C(OCc1ncn[nH]1)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C16H19N3O2/c20-16(21-10-15-17-11-18-19-15)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2,(H,17,18,19)
InChIKeyWBYOZVJEPXVOKZ-UHFFFAOYSA-N
XLogP2.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate 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 1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate?
The IUPAC name of 1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate (CID 154763552) is 1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for 1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate?
The canonical SMILES for 1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate is O=C(OCc1ncn[nH]1)C1CCC(c2ccccc2)CC1.
What is the InChIKey of 1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate?
The InChIKey is WBYOZVJEPXVOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-16(21-10-15-17-11-18-19-15)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2,(H,17,18,19).
What are the key properties of 1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate?
1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2,4-triazol-5-ylmethyl 4-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 154763552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).