1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid

C6H6N4O2 — CID 82206306

IUPAC1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC#N
InChIInChI=1S/C6H6N4O2/c1-4-5(6(11)12)8-9-10(4)3-2-7/h3H2,1H3,(H,11,12)
InChIKeyYHBPMWSGYWRDHQ-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.19
Rot. Bonds2

About 1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid

1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 82206306) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is 1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid
PubChem CID82206306
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC#N
InChIInChI=1S/C6H6N4O2/c1-4-5(6(11)12)8-9-10(4)3-2-7/h3H2,1H3,(H,11,12)
InChIKeyYHBPMWSGYWRDHQ-UHFFFAOYSA-N
XLogP-0.19
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82206322
1-decyl-5-methyltriazole-4-carboxylic acid
CID 55049001
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
CID 82206336
1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82206328
5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylic acid
CID 62054566
1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 82206330
5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
CID 62054209
1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62056116
1-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62053702
1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 82206349
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828
1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid
CID 94944606

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid (CID 82206306) is 1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CC#N.
What is the InChIKey of 1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is YHBPMWSGYWRDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c1-4-5(6(11)12)8-9-10(4)3-2-7/h3H2,1H3,(H,11,12).
What are the key properties of 1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid?
1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 166.14 g/mol, XLogP of -0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 82206306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).