(1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid

C10H13N3O2 — CID 94552877

IUPAC(1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCn1ncnc1[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C10H13N3O2/c1-13-9(11-6-12-13)7-4-2-3-5-8(7)10(14)15/h2-3,6-8H,4-5H2,1H3,(H,14,15)/t7-,8+/m1/s1
InChIKeySTWVMAMLIVOWLY-SFYZADRCSA-N
MW207.23 g/mol
LogP0.95
Rot. Bonds2

About (1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 94552877) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is (1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID94552877
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name(1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCn1ncnc1[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C10H13N3O2/c1-13-9(11-6-12-13)7-4-2-3-5-8(7)10(14)15/h2-3,6-8H,4-5H2,1H3,(H,14,15)/t7-,8+/m1/s1
InChIKeySTWVMAMLIVOWLY-SFYZADRCSA-N
XLogP0.95
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (CID 94552877) is (1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is Cn1ncnc1[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is STWVMAMLIVOWLY-SFYZADRCSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-13-9(11-6-12-13)7-4-2-3-5-8(7)10(14)15/h2-3,6-8H,4-5H2,1H3,(H,14,15)/t7-,8+/m1/s1.
What are the key properties of (1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 207.23 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 94552877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).