5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid

C12H15N5O2 — CID 62058969

IUPAC5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1Cc1cnccn1
InChIInChI=1S/C12H15N5O2/c1-12(2,3)10-9(11(18)19)15-16-17(10)7-8-6-13-4-5-14-8/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyKHOGJTVGNGPPOH-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.11
Rot. Bonds3

About 5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid

5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid (PubChem CID 62058969) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid
PubChem CID62058969
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1Cc1cnccn1
InChIInChI=1S/C12H15N5O2/c1-12(2,3)10-9(11(18)19)15-16-17(10)7-8-6-13-4-5-14-8/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyKHOGJTVGNGPPOH-UHFFFAOYSA-N
XLogP1.11
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-tert-butyl-1-(pyrazin-2-ylmethyl)triazol-4-amine
CID 79542874
5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
CID 55031458
5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052608
5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid
CID 62059141
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786
5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 114496872
5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 102619730
ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103106284
1,5-ditert-butyltriazole-4-carboxylic acid
CID 103482127
5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid
CID 94945157
methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126839
ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate
CID 103106344

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid (CID 62058969) is 5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1Cc1cnccn1.
What is the InChIKey of 5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is KHOGJTVGNGPPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-12(2,3)10-9(11(18)19)15-16-17(10)7-8-6-13-4-5-14-8/h4-6H,7H2,1-3H3,(H,18,19).
What are the key properties of 5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid?
5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 62058969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).