1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid

C12H13N5O3 — CID 102645132

IUPAC1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESCNC(=O)CCn1nnc(C(=O)O)c1-c1ccncc1
InChIInChI=1S/C12H13N5O3/c1-13-9(18)4-7-17-11(8-2-5-14-6-3-8)10(12(19)20)15-16-17/h2-3,5-6H,4,7H2,1H3,(H,13,18)(H,19,20)
InChIKeyFKJCRLUYGAJAKG-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.17
Rot. Bonds5

About 1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid

1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 102645132) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID102645132
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESCNC(=O)CCn1nnc(C(=O)O)c1-c1ccncc1
InChIInChI=1S/C12H13N5O3/c1-13-9(18)4-7-17-11(8-2-5-14-6-3-8)10(12(19)20)15-16-17/h2-3,5-6H,4,7H2,1H3,(H,13,18)(H,19,20)
InChIKeyFKJCRLUYGAJAKG-UHFFFAOYSA-N
XLogP0.17
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-aminoethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645162
1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645056
1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645064
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-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642507
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645158
methyl 1-(2-methoxyethyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105532
1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82209012
methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate
CID 103105574
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645125
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid (CID 102645132) is 1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid is CNC(=O)CCn1nnc(C(=O)O)c1-c1ccncc1.
What is the InChIKey of 1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is FKJCRLUYGAJAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-13-9(18)4-7-17-11(8-2-5-14-6-3-8)10(12(19)20)15-16-17/h2-3,5-6H,4,7H2,1H3,(H,13,18)(H,19,20).
What are the key properties of 1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid has a molecular weight of 275.27 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102645132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).