1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid

C12H10N4O3 — CID 82206328

IUPAC1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)nnn2CC#N)cc1
InChIInChI=1S/C12H10N4O3/c1-19-9-4-2-8(3-5-9)11-10(12(17)18)14-15-16(11)7-6-13/h2-5H,7H2,1H3,(H,17,18)
InChIKeyDKBFONALBFHFCT-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.18
Rot. Bonds4

About 1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid

1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 82206328) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID82206328
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)nnn2CC#N)cc1
InChIInChI=1S/C12H10N4O3/c1-19-9-4-2-8(3-5-9)11-10(12(17)18)14-15-16(11)7-6-13/h2-5H,7H2,1H3,(H,17,18)
InChIKeyDKBFONALBFHFCT-UHFFFAOYSA-N
XLogP1.18
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82206322
1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82209012
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 82206330
1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid
CID 94944606
1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 82206349
1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid
CID 82206306
2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785199
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid (CID 82206328) is 1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid is COc1ccc(-c2c(C(=O)O)nnn2CC#N)cc1.
What is the InChIKey of 1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is DKBFONALBFHFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-19-9-4-2-8(3-5-9)11-10(12(17)18)14-15-16(11)7-6-13/h2-5H,7H2,1H3,(H,17,18).
What are the key properties of 1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid?
1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 258.24 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82206328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).