5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid

C10H13F2N3O2 — CID 175397055

IUPAC5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1CC1CCC(F)(F)CC1
InChIInChI=1S/C10H13F2N3O2/c11-10(12)3-1-6(2-4-10)5-7-8(9(16)17)14-15-13-7/h6H,1-5H2,(H,16,17)(H,13,14,15)
InChIKeySPOGZJWFAXYJMC-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.87
Rot. Bonds3

About 5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid

5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid (PubChem CID 175397055) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid
PubChem CID175397055
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1CC1CCC(F)(F)CC1
InChIInChI=1S/C10H13F2N3O2/c11-10(12)3-1-6(2-4-10)5-7-8(9(16)17)14-15-13-7/h6H,1-5H2,(H,16,17)(H,13,14,15)
InChIKeySPOGZJWFAXYJMC-UHFFFAOYSA-N
XLogP1.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid (CID 175397055) is 5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1CC1CCC(F)(F)CC1.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid?
The InChIKey is SPOGZJWFAXYJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c11-10(12)3-1-6(2-4-10)5-7-8(9(16)17)14-15-13-7/h6H,1-5H2,(H,16,17)(H,13,14,15).
What are the key properties of 5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid?
5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid has a molecular weight of 245.23 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 175397055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).