cis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid

C9H13N3O2 — CID 95008016

IUPACcis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@@H]1n1cncn1
InChIInChI=1S/C9H13N3O2/c13-9(14)7-3-1-2-4-8(7)12-6-10-5-11-12/h5-8H,1-4H2,(H,13,14)/t7-,8+/m1/s1
InChIKeyPFXDWNFEGAGBNS-SFYZADRCSA-N
MW195.22 g/mol
LogP1.09
Rot. Bonds2

About cis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 95008016) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is cis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid
PubChem CID95008016
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Namecis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@@H]1n1cncn1
InChIInChI=1S/C9H13N3O2/c13-9(14)7-3-1-2-4-8(7)12-6-10-5-11-12/h5-8H,1-4H2,(H,13,14)/t7-,8+/m1/s1
InChIKeyPFXDWNFEGAGBNS-SFYZADRCSA-N
XLogP1.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid (CID 95008016) is cis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@@H]1n1cncn1.
What is the InChIKey of cis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is PFXDWNFEGAGBNS-SFYZADRCSA-N. The full InChI is InChI=1S/C9H13N3O2/c13-9(14)7-3-1-2-4-8(7)12-6-10-5-11-12/h5-8H,1-4H2,(H,13,14)/t7-,8+/m1/s1.
What are the key properties of cis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 95008016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).