1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid

C13H17N5O2 — CID 102645064

IUPAC1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESCN(C)CCCn1nnc(C(=O)O)c1-c1ccncc1
InChIInChI=1S/C13H17N5O2/c1-17(2)8-3-9-18-12(10-4-6-14-7-5-10)11(13(19)20)15-16-18/h4-7H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyQIXZYTQVLNNKKU-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.99
Rot. Bonds6

About 1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid

1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 102645064) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID102645064
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESCN(C)CCCn1nnc(C(=O)O)c1-c1ccncc1
InChIInChI=1S/C13H17N5O2/c1-17(2)8-3-9-18-12(10-4-6-14-7-5-10)11(13(19)20)15-16-18/h4-7H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyQIXZYTQVLNNKKU-UHFFFAOYSA-N
XLogP0.99
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.99
H-Bond Donors ≤ 51
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-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645132
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-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645158
methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate
CID 103105574
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
methyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105571
1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645152
1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645517

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid (CID 102645064) is 1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid is CN(C)CCCn1nnc(C(=O)O)c1-c1ccncc1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is QIXZYTQVLNNKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-17(2)8-3-9-18-12(10-4-6-14-7-5-10)11(13(19)20)15-16-18/h4-7H,3,8-9H2,1-2H3,(H,19,20).
What are the key properties of 1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102645064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).