(3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol

C13H22N4O — CID 72896473

IUPAC(3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol
SMILESCc1nc([C@@H]2C[C@@H](O)CN2)n(C2CCCCC2)n1
InChIInChI=1S/C13H22N4O/c1-9-15-13(12-7-11(18)8-14-12)17(16-9)10-5-3-2-4-6-10/h10-12,14,18H,2-8H2,1H3/t11-,12+/m1/s1
InChIKeyWGZSTMJGJIRWMM-NEPJUHHUSA-N
MW250.35 g/mol
LogP1.49
Rot. Bonds2

About (3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol

(3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol (PubChem CID 72896473) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol
PubChem CID72896473
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol
SMILESCc1nc([C@@H]2C[C@@H](O)CN2)n(C2CCCCC2)n1
InChIInChI=1S/C13H22N4O/c1-9-15-13(12-7-11(18)8-14-12)17(16-9)10-5-3-2-4-6-10/h10-12,14,18H,2-8H2,1H3/t11-,12+/m1/s1
InChIKeyWGZSTMJGJIRWMM-NEPJUHHUSA-N
XLogP1.49
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol 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 (3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol (CID 72896473) is (3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol is Cc1nc([C@@H]2C[C@@H](O)CN2)n(C2CCCCC2)n1.
What is the InChIKey of (3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol?
The InChIKey is WGZSTMJGJIRWMM-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H22N4O/c1-9-15-13(12-7-11(18)8-14-12)17(16-9)10-5-3-2-4-6-10/h10-12,14,18H,2-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of (3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol?
(3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol has a molecular weight of 250.35 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol is sourced from PubChem (CID 72896473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).