3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid

C9H8N4O2 — CID 83638287

IUPAC3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1Cc1cccnc1
InChIInChI=1S/C9H8N4O2/c14-9(15)8-5-11-12-13(8)6-7-2-1-3-10-4-7/h1-5H,6H2,(H,14,15)
InChIKeySFKNAEJBRPTVHM-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.42
Rot. Bonds3

About 3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid

3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid (PubChem CID 83638287) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
PubChem CID83638287
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1Cc1cccnc1
InChIInChI=1S/C9H8N4O2/c14-9(15)8-5-11-12-13(8)6-7-2-1-3-10-4-7/h1-5H,6H2,(H,14,15)
InChIKeySFKNAEJBRPTVHM-UHFFFAOYSA-N
XLogP0.42
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-pyridin-3-yltriazole-4-carboxylic acid
CID 96625209
methyl 3-benzyltriazole-4-carboxylate
CID 12651410
5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
CID 55031458
6-methyl-1-(pyridin-3-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 16793223
1-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 43565330
2-(pyridin-3-ylmethyl)pyridazin-3-one
CID 126857261
CID 66868100
CID 66868100
3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-carboxylic acid
CID 172854728
4-amino-1-(pyridin-3-ylmethyl)pyrazole-3-carboxylic acid
CID 107344308
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
lithium;hydride;2-pyridin-3-ylacetic acid
CID 173026035

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid (CID 83638287) is 3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid is O=C(O)c1cnnn1Cc1cccnc1.
What is the InChIKey of 3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is SFKNAEJBRPTVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c14-9(15)8-5-11-12-13(8)6-7-2-1-3-10-4-7/h1-5H,6H2,(H,14,15).
What are the key properties of 3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid?
3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 204.19 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 83638287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).