2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide

C18H14Cl2FN5O2 — CID 46439736

IUPAC2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
SMILESCC(C(=O)Nc1ccc(NC(=O)c2cc(F)c(Cl)cc2Cl)cc1)n1cncn1
InChIInChI=1S/C18H14Cl2FN5O2/c1-10(26-9-22-8-23-26)17(27)24-11-2-4-12(5-3-11)25-18(28)13-6-16(21)15(20)7-14(13)19/h2-10H,1H3,(H,24,27)(H,25,28)
InChIKeyCMOOHGDBWRNBAZ-UHFFFAOYSA-N
MW422.25 g/mol
LogP4.18
Rot. Bonds5

About 2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide

2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide (PubChem CID 46439736) has the molecular formula C18H14Cl2FN5O2 and a molecular weight of 422.25 g/mol. Its IUPAC name is 2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
PubChem CID46439736
Molecular FormulaC18H14Cl2FN5O2
Molecular Weight422.25 g/mol
Exact Mass421.05
IUPAC Name2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
SMILESCC(C(=O)Nc1ccc(NC(=O)c2cc(F)c(Cl)cc2Cl)cc1)n1cncn1
InChIInChI=1S/C18H14Cl2FN5O2/c1-10(26-9-22-8-23-26)17(27)24-11-2-4-12(5-3-11)25-18(28)13-6-16(21)15(20)7-14(13)19/h2-10H,1H3,(H,24,27)(H,25,28)
InChIKeyCMOOHGDBWRNBAZ-UHFFFAOYSA-N
XLogP4.18
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 55622456
2,3-dichloro-N-[4-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]benzamide
CID 32597299
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
3-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46402720
2,4-dichloro-5-fluoro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 47049176
2-(difluoromethoxy)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 43064673
1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide
CID 46402616
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42947731
3,5-dichloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1H-indole-2-carboxamide
CID 60545169
2,4-dichloro-5-fluoro-N-pyridin-4-ylbenzamide
CID 27700283
1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide
CID 55679814
6-oxo-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1H-pyridazine-3-carboxamide
CID 43071048

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide?
The IUPAC name of 2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide (CID 46439736) is 2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide is CC(C(=O)Nc1ccc(NC(=O)c2cc(F)c(Cl)cc2Cl)cc1)n1cncn1.
What is the InChIKey of 2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide?
The InChIKey is CMOOHGDBWRNBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN5O2/c1-10(26-9-22-8-23-26)17(27)24-11-2-4-12(5-3-11)25-18(28)13-6-16(21)15(20)7-14(13)19/h2-10H,1H3,(H,24,27)(H,25,28).
What are the key properties of 2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide?
2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide has a molecular weight of 422.25 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide is sourced from PubChem (CID 46439736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).