2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid

C18H27N5O3 — CID 118905899

IUPAC2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
SMILESCc1nnc(CNCc2cc(C(=O)O)cc(CO)n2)n1CCCC(C)C
InChIInChI=1S/C18H27N5O3/c1-12(2)5-4-6-23-13(3)21-22-17(23)10-19-9-15-7-14(18(25)26)8-16(11-24)20-15/h7-8,12,19,24H,4-6,9-11H2,1-3H3,(H,25,26)
InChIKeyAAZRHOAGXVUCBJ-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.90
Rot. Bonds10

About 2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid

2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid (PubChem CID 118905899) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
PubChem CID118905899
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
SMILESCc1nnc(CNCc2cc(C(=O)O)cc(CO)n2)n1CCCC(C)C
InChIInChI=1S/C18H27N5O3/c1-12(2)5-4-6-23-13(3)21-22-17(23)10-19-9-15-7-14(18(25)26)8-16(11-24)20-15/h7-8,12,19,24H,4-6,9-11H2,1-3H3,(H,25,26)
InChIKeyAAZRHOAGXVUCBJ-UHFFFAOYSA-N
XLogP1.90
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid (CID 118905899) is 2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid is Cc1nnc(CNCc2cc(C(=O)O)cc(CO)n2)n1CCCC(C)C.
What is the InChIKey of 2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The InChIKey is AAZRHOAGXVUCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-12(2)5-4-6-23-13(3)21-22-17(23)10-19-9-15-7-14(18(25)26)8-16(11-24)20-15/h7-8,12,19,24H,4-6,9-11H2,1-3H3,(H,25,26).
What are the key properties of 2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid?
2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid has a molecular weight of 361.45 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[[[5-methyl-4-(4-methylpentyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 118905899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).