trans-(1S,2S)-2-(4-phenyltriazol-2-yl)cyclohexan-1-ol

C14H17N3O — CID 134861936

IUPACtrans-(1S,2S)-2-(4-phenyltriazol-2-yl)cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1n1ncc(-c2ccccc2)n1
InChIInChI=1S/C14H17N3O/c18-14-9-5-4-8-13(14)17-15-10-12(16-17)11-6-2-1-3-7-11/h1-3,6-7,10,13-14,18H,4-5,8-9H2/t13-,14-/m0/s1
InChIKeyLLMPVCGJBZXVSK-KBPBESRZSA-N
MW243.31 g/mol
LogP2.42
Rot. Bonds2

About trans-(1S,2S)-2-(4-phenyltriazol-2-yl)cyclohexan-1-ol

trans-(1S,2S)-2-(4-phenyltriazol-2-yl)cyclohexan-1-ol (PubChem CID 134861936) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-phenyltriazol-2-yl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-phenyltriazol-2-yl)cyclohexan-1-ol
PubChem CID134861936
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Nametrans-(1S,2S)-2-(4-phenyltriazol-2-yl)cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1n1ncc(-c2ccccc2)n1
InChIInChI=1S/C14H17N3O/c18-14-9-5-4-8-13(14)17-15-10-12(16-17)11-6-2-1-3-7-11/h1-3,6-7,10,13-14,18H,4-5,8-9H2/t13-,14-/m0/s1
InChIKeyLLMPVCGJBZXVSK-KBPBESRZSA-N
XLogP2.42
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-phenyltriazol-2-yl)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(4-phenyltriazol-2-yl)cyclohexan-1-ol (CID 134861936) is trans-(1S,2S)-2-(4-phenyltriazol-2-yl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(4-phenyltriazol-2-yl)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(4-phenyltriazol-2-yl)cyclohexan-1-ol is O[C@H]1CCCC[C@@H]1n1ncc(-c2ccccc2)n1.
What is the InChIKey of trans-(1S,2S)-2-(4-phenyltriazol-2-yl)cyclohexan-1-ol?
The InChIKey is LLMPVCGJBZXVSK-KBPBESRZSA-N. The full InChI is InChI=1S/C14H17N3O/c18-14-9-5-4-8-13(14)17-15-10-12(16-17)11-6-2-1-3-7-11/h1-3,6-7,10,13-14,18H,4-5,8-9H2/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(4-phenyltriazol-2-yl)cyclohexan-1-ol?
trans-(1S,2S)-2-(4-phenyltriazol-2-yl)cyclohexan-1-ol has a molecular weight of 243.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-phenyltriazol-2-yl)cyclohexan-1-ol is sourced from PubChem (CID 134861936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).