1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid

C12H11N7O2 — CID 102645158

IUPAC1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESCn1cnnc1Cn1nnc(C(=O)O)c1-c1ccncc1
InChIInChI=1S/C12H11N7O2/c1-18-7-14-15-9(18)6-19-11(8-2-4-13-5-3-8)10(12(20)21)16-17-19/h2-5,7H,6H2,1H3,(H,20,21)
InChIKeyODBQKSIUWQAOQS-UHFFFAOYSA-N
MW285.27 g/mol
LogP0.22
Rot. Bonds4

About 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid

1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 102645158) has the molecular formula C12H11N7O2 and a molecular weight of 285.27 g/mol. Its IUPAC name is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID102645158
Molecular FormulaC12H11N7O2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESCn1cnnc1Cn1nnc(C(=O)O)c1-c1ccncc1
InChIInChI=1S/C12H11N7O2/c1-18-7-14-15-9(18)6-19-11(8-2-4-13-5-3-8)10(12(20)21)16-17-19/h2-5,7H,6H2,1H3,(H,20,21)
InChIKeyODBQKSIUWQAOQS-UHFFFAOYSA-N
XLogP0.22
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645388
1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645056
1-(2-aminoethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645162
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 82210601
1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645084
1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645132
1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645064
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645125
1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645152
1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645168
1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 56769041
1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642498

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid (CID 102645158) is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid is Cn1cnnc1Cn1nnc(C(=O)O)c1-c1ccncc1.
What is the InChIKey of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is ODBQKSIUWQAOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O2/c1-18-7-14-15-9(18)6-19-11(8-2-4-13-5-3-8)10(12(20)21)16-17-19/h2-5,7H,6H2,1H3,(H,20,21).
What are the key properties of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid has a molecular weight of 285.27 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102645158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).