2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide

C12H11ClF2N4O — CID 91781642

IUPAC2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
SMILESCC(Cn1cncn1)NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H11ClF2N4O/c1-7(4-19-6-16-5-17-19)18-12(20)8-2-10(14)11(15)3-9(8)13/h2-3,5-7H,4H2,1H3,(H,18,20)
InChIKeyKEAOQIKGARMEEF-UHFFFAOYSA-N
MW300.70 g/mol
LogP2.03
Rot. Bonds4

About 2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide

2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide (PubChem CID 91781642) has the molecular formula C12H11ClF2N4O and a molecular weight of 300.70 g/mol. Its IUPAC name is 2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
PubChem CID91781642
Molecular FormulaC12H11ClF2N4O
Molecular Weight300.70 g/mol
Exact Mass300.06
IUPAC Name2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
SMILESCC(Cn1cncn1)NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H11ClF2N4O/c1-7(4-19-6-16-5-17-19)18-12(20)8-2-10(14)11(15)3-9(8)13/h2-3,5-7H,4H2,1H3,(H,18,20)
InChIKeyKEAOQIKGARMEEF-UHFFFAOYSA-N
XLogP2.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4,5-difluoro-N-(4-hydroxypentan-2-yl)benzamide
CID 113376554
2-chloro-4,5-difluoro-N-(1-methoxypropan-2-yl)benzamide
CID 51072684
4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 126427355
2-(3-methylphenyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 91795549
5-methyl-2-phenyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]furan-3-carboxamide
CID 45246576
2-(3,5-dichlorophenoxy)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
CID 71995156
2-(benzylamino)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 75394822
2-chloro-4,5-difluoro-N-(4-phenylbutan-2-yl)benzamide
CID 3527786
4-(4-fluorophenyl)-5-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]thiophene-2-carboxamide
CID 97050989
1-methyl-6-oxo-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridine-3-carboxamide
CID 75461996
3-hydroxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridine-2-carboxamide
CID 154805729
4-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]thiadiazole-5-carboxamide
CID 110226454

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide?
The IUPAC name of 2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide (CID 91781642) is 2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide?
The canonical SMILES for 2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide is CC(Cn1cncn1)NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide?
The InChIKey is KEAOQIKGARMEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N4O/c1-7(4-19-6-16-5-17-19)18-12(20)8-2-10(14)11(15)3-9(8)13/h2-3,5-7H,4H2,1H3,(H,18,20).
What are the key properties of 2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide?
2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide has a molecular weight of 300.70 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 91781642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).