5-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid

C11H14N6O2 — CID 55029468

IUPAC5-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCc1nnc(Cn2nnc(C(=O)O)c2C2CC2)n1C
InChIInChI=1S/C11H14N6O2/c1-6-12-13-8(16(6)2)5-17-10(7-3-4-7)9(11(18)19)14-15-17/h7H,3-5H2,1-2H3,(H,18,19)
InChIKeyHRKZOKVVMABSHZ-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.34
Rot. Bonds4

About 5-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid

5-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid (PubChem CID 55029468) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 5-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
PubChem CID55029468
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name5-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCc1nnc(Cn2nnc(C(=O)O)c2C2CC2)n1C
InChIInChI=1S/C11H14N6O2/c1-6-12-13-8(16(6)2)5-17-10(7-3-4-7)9(11(18)19)14-15-17/h7H,3-5H2,1-2H3,(H,18,19)
InChIKeyHRKZOKVVMABSHZ-UHFFFAOYSA-N
XLogP0.34
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid (CID 55029468) is 5-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid is Cc1nnc(Cn2nnc(C(=O)O)c2C2CC2)n1C.
What is the InChIKey of 5-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is HRKZOKVVMABSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c1-6-12-13-8(16(6)2)5-17-10(7-3-4-7)9(11(18)19)14-15-17/h7H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 5-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid?
5-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 55029468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).