1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid

C12H15N5O2 — CID 43564382

IUPAC1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)Cc1ccncc1
InChIInChI=1S/C12H15N5O2/c1-16(8-10-2-4-13-5-3-10)6-7-17-9-11(12(18)19)14-15-17/h2-5,9H,6-8H2,1H3,(H,18,19)
InChIKeyUPWINDYDEGCNJC-UHFFFAOYSA-N
MW261.29 g/mol
LogP0.50
Rot. Bonds6

About 1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 43564382) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID43564382
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)Cc1ccncc1
InChIInChI=1S/C12H15N5O2/c1-16(8-10-2-4-13-5-3-10)6-7-17-9-11(12(18)19)14-15-17/h2-5,9H,6-8H2,1H3,(H,18,19)
InChIKeyUPWINDYDEGCNJC-UHFFFAOYSA-N
XLogP0.50
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290154
1-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61442683
N-[[1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62432380
1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid
CID 62254735
1-[2-[cyclopentyl(methyl)amino]ethyl]triazole-4-carboxylic acid
CID 43267317
1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 63711885
1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 25465538
1-[2-[bis(2-methoxyethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61418872
1-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
CID 103249170
1-[2-[methyl(oxolan-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 82753610
1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid
CID 62978490
1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid
CID 54994674

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid (CID 43564382) is 1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid is CN(CCn1cc(C(=O)O)nn1)Cc1ccncc1.
What is the InChIKey of 1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is UPWINDYDEGCNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-16(8-10-2-4-13-5-3-10)6-7-17-9-11(12(18)19)14-15-17/h2-5,9H,6-8H2,1H3,(H,18,19).
What are the key properties of 1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 261.29 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43564382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).