3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

C13H16FN5O — CID 63331174

IUPAC3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCNc1c(F)cccc1C(=O)NCCc1nncn1C
InChIInChI=1S/C13H16FN5O/c1-15-12-9(4-3-5-10(12)14)13(20)16-7-6-11-18-17-8-19(11)2/h3-5,8,15H,6-7H2,1-2H3,(H,16,20)
InChIKeyCQMUKVWYFRBHHG-UHFFFAOYSA-N
MW277.30 g/mol
LogP0.97
Rot. Bonds5

About 3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 63331174) has the molecular formula C13H16FN5O and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID63331174
Molecular FormulaC13H16FN5O
Molecular Weight277.30 g/mol
Exact Mass277.13
IUPAC Name3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCNc1c(F)cccc1C(=O)NCCc1nncn1C
InChIInChI=1S/C13H16FN5O/c1-15-12-9(4-3-5-10(12)14)13(20)16-7-6-11-18-17-8-19(11)2/h3-5,8,15H,6-7H2,1-2H3,(H,16,20)
InChIKeyCQMUKVWYFRBHHG-UHFFFAOYSA-N
XLogP0.97
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-2-(methylamino)-N-(2-pyridin-4-ylethyl)benzamide
CID 62661709
6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 63331341
3-fluoro-2-(methylamino)-N-(2-pyrazol-1-ylethyl)benzamide
CID 55100061
3-fluoro-2-(methylamino)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 79231656
1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 63329018
2-fluoro-6-hydroxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 104916778
3-fluoro-2-(methylamino)-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 63824200
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
CID 63330077
3-fluoro-2-(methylamino)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 62991871
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide
CID 107029727
2-bromo-6-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 115678631

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 63331174) is 3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is CNc1c(F)cccc1C(=O)NCCc1nncn1C.
What is the InChIKey of 3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is CQMUKVWYFRBHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O/c1-15-12-9(4-3-5-10(12)14)13(20)16-7-6-11-18-17-8-19(11)2/h3-5,8,15H,6-7H2,1-2H3,(H,16,20).
What are the key properties of 3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 277.30 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 63331174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).