2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide

C12H10F4N4O — CID 64547700

IUPAC2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
SMILESO=C(NCCCc1ncn[nH]1)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F4N4O/c13-7-4-6(9(14)11(16)10(7)15)12(21)17-3-1-2-8-18-5-19-20-8/h4-5H,1-3H2,(H,17,21)(H,18,19,20)
InChIKeyOVHXLAVIGLBEGQ-UHFFFAOYSA-N
MW302.23 g/mol
LogP1.72
Rot. Bonds5

About 2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide

2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide (PubChem CID 64547700) has the molecular formula C12H10F4N4O and a molecular weight of 302.23 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
PubChem CID64547700
Molecular FormulaC12H10F4N4O
Molecular Weight302.23 g/mol
Exact Mass302.08
IUPAC Name2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
SMILESO=C(NCCCc1ncn[nH]1)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F4N4O/c13-7-4-6(9(14)11(16)10(7)15)12(21)17-3-1-2-8-18-5-19-20-8/h4-5H,1-3H2,(H,17,21)(H,18,19,20)
InChIKeyOVHXLAVIGLBEGQ-UHFFFAOYSA-N
XLogP1.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64518550
2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64545931
5-chloro-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 115532376
3-amino-2,5-difluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 107121133
3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64547641
2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 106491058
3-fluoro-2-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
CID 105386573
5-chloro-2-(ethylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64523585
5,6-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-3-carboxamide
CID 64547910
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 64548674
3-amino-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64518359
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1H-indazole-5-carboxamide
CID 64518388

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The IUPAC name of 2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide (CID 64547700) is 2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide.
What is the SMILES notation for 2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The canonical SMILES for 2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide is O=C(NCCCc1ncn[nH]1)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The InChIKey is OVHXLAVIGLBEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N4O/c13-7-4-6(9(14)11(16)10(7)15)12(21)17-3-1-2-8-18-5-19-20-8/h4-5H,1-3H2,(H,17,21)(H,18,19,20).
What are the key properties of 2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide has a molecular weight of 302.23 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide is sourced from PubChem (CID 64547700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).