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

C18H15ClF2N4O — CID 51201668

IUPAC2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C18H15ClF2N4O/c1-11(12-3-5-13(6-4-12)25-10-22-9-23-25)24(2)18(26)14-7-16(20)17(21)8-15(14)19/h3-11H,1-2H3
InChIKeyGUUHDPOELUIJIS-UHFFFAOYSA-N
MW376.79 g/mol
LogP4.03
Rot. Bonds4

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

2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (PubChem CID 51201668) has the molecular formula C18H15ClF2N4O and a molecular weight of 376.79 g/mol. Its IUPAC name is 2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
PubChem CID51201668
Molecular FormulaC18H15ClF2N4O
Molecular Weight376.79 g/mol
Exact Mass376.09
IUPAC Name2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C18H15ClF2N4O/c1-11(12-3-5-13(6-4-12)25-10-22-9-23-25)24(2)18(26)14-7-16(20)17(21)8-15(14)19/h3-11H,1-2H3
InChIKeyGUUHDPOELUIJIS-UHFFFAOYSA-N
XLogP4.03
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.79
LogP ≤ 54.03
H-Bond Donors ≤ 50
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-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 46821125
2,4-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 8820407
4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55686577
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
N,2,5-trimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]furan-3-carboxamide
CID 78808654
5-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
CID 85018454
7-fluoro-N,2-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoline-3-carboxamide
CID 46667228
1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide
CID 42953600
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
(2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 33184360
3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
CID 46821132
2,4-dichloro-5-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 78810362

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The IUPAC name of 2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (CID 51201668) is 2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The canonical SMILES for 2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The InChIKey is GUUHDPOELUIJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N4O/c1-11(12-3-5-13(6-4-12)25-10-22-9-23-25)24(2)18(26)14-7-16(20)17(21)8-15(14)19/h3-11H,1-2H3.
What are the key properties of 2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide has a molecular weight of 376.79 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 51201668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).