2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

C12H14FN5O — CID 136573388

IUPAC2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCc1nc(CCNC(=O)c2ccc(F)cc2N)n[nH]1
InChIInChI=1S/C12H14FN5O/c1-7-16-11(18-17-7)4-5-15-12(19)9-3-2-8(13)6-10(9)14/h2-3,6H,4-5,14H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyXKAZRGBFQDIHSB-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.81
Rot. Bonds4

About 2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 136573388) has the molecular formula C12H14FN5O and a molecular weight of 263.28 g/mol. Its IUPAC name is 2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID136573388
Molecular FormulaC12H14FN5O
Molecular Weight263.28 g/mol
Exact Mass263.12
IUPAC Name2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCc1nc(CCNC(=O)c2ccc(F)cc2N)n[nH]1
InChIInChI=1S/C12H14FN5O/c1-7-16-11(18-17-7)4-5-15-12(19)9-3-2-8(13)6-10(9)14/h2-3,6H,4-5,14H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyXKAZRGBFQDIHSB-UHFFFAOYSA-N
XLogP0.81
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 106422845
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2-amino-5-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 136573388) is 2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide is Cc1nc(CCNC(=O)c2ccc(F)cc2N)n[nH]1.
What is the InChIKey of 2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is XKAZRGBFQDIHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O/c1-7-16-11(18-17-7)4-5-15-12(19)9-3-2-8(13)6-10(9)14/h2-3,6H,4-5,14H2,1H3,(H,15,19)(H,16,17,18).
What are the key properties of 2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 263.28 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 136573388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).