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

C21H24FN5O3 — CID 118905642

IUPAC2-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
SMILESCCCc1nnc(CNCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H24FN5O3/c1-2-3-19-25-26-20(27(19)12-14-4-6-16(22)7-5-14)11-23-10-17-8-15(21(29)30)9-18(13-28)24-17/h4-9,23,28H,2-3,10-13H2,1H3,(H,29,30)
InChIKeyDNORXHHHASVSTG-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.29
Rot. Bonds10

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

2-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (PubChem CID 118905642) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
PubChem CID118905642
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name2-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
SMILESCCCc1nnc(CNCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H24FN5O3/c1-2-3-19-25-26-20(27(19)12-14-4-6-16(22)7-5-14)11-23-10-17-8-15(21(29)30)9-18(13-28)24-17/h4-9,23,28H,2-3,10-13H2,1H3,(H,29,30)
InChIKeyDNORXHHHASVSTG-UHFFFAOYSA-N
XLogP2.29
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (CID 118905642) is 2-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is CCCc1nnc(CNCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The InChIKey is DNORXHHHASVSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-2-3-19-25-26-20(27(19)12-14-4-6-16(22)7-5-14)11-23-10-17-8-15(21(29)30)9-18(13-28)24-17/h4-9,23,28H,2-3,10-13H2,1H3,(H,29,30).
What are the key properties of 2-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
2-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid has a molecular weight of 413.45 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 118905642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).