5-(aminomethyl)-2H-triazole-4-carboxylic acid

C4H6N4O2 — CID 103122104

IUPAC5-(aminomethyl)-2H-triazole-4-carboxylic acid
SMILESNCc1n[nH]nc1C(=O)O
InChIInChI=1S/C4H6N4O2/c5-1-2-3(4(9)10)7-8-6-2/h1,5H2,(H,9,10)(H,6,7,8)
InChIKeyRKQJKZGWWGSIHF-UHFFFAOYSA-N
MW142.12 g/mol
LogP-1.04
Rot. Bonds2

About 5-(aminomethyl)-2H-triazole-4-carboxylic acid

5-(aminomethyl)-2H-triazole-4-carboxylic acid (PubChem CID 103122104) has the molecular formula C4H6N4O2 and a molecular weight of 142.12 g/mol. Its IUPAC name is 5-(aminomethyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-2H-triazole-4-carboxylic acid
PubChem CID103122104
Molecular FormulaC4H6N4O2
Molecular Weight142.12 g/mol
Exact Mass142.05
IUPAC Name5-(aminomethyl)-2H-triazole-4-carboxylic acid
SMILESNCc1n[nH]nc1C(=O)O
InChIInChI=1S/C4H6N4O2/c5-1-2-3(4(9)10)7-8-6-2/h1,5H2,(H,9,10)(H,6,7,8)
InChIKeyRKQJKZGWWGSIHF-UHFFFAOYSA-N
XLogP-1.04
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.12
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(5-prop-1-en-2-yl-2H-triazol-4-yl)methanamine
CID 155745665
5-benzyl-2H-triazole-4-carboxylic acid
CID 68584673
5-(2,2,3,3-tetramethylcyclopropyl)-2H-triazole-4-carboxylic acid
CID 165467352
5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid
CID 175397055
5-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxylic acid
CID 103115040
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid
CID 166670640
5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid
CID 117214219
5-cyclobutyl-2H-triazole-4-carboxylic acid
CID 105433344
5-ethenyl-2H-triazole-4-carboxylic acid
CID 155405640
5-methoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998517
5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid
CID 131434213

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-2H-triazole-4-carboxylic acid (CID 103122104) is 5-(aminomethyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-2H-triazole-4-carboxylic acid is NCc1n[nH]nc1C(=O)O.
What is the InChIKey of 5-(aminomethyl)-2H-triazole-4-carboxylic acid?
The InChIKey is RKQJKZGWWGSIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O2/c5-1-2-3(4(9)10)7-8-6-2/h1,5H2,(H,9,10)(H,6,7,8).
What are the key properties of 5-(aminomethyl)-2H-triazole-4-carboxylic acid?
5-(aminomethyl)-2H-triazole-4-carboxylic acid has a molecular weight of 142.12 g/mol, XLogP of -1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 103122104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).