5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide

C9H5Cl2FN4O — CID 169402307

IUPAC5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C9H5Cl2FN4O/c10-3-1-2-4(11)6(12)5(3)7-8(9(13)17)15-16-14-7/h1-2H,(H2,13,17)(H,14,15,16)
InChIKeyPTFPXZMSTDSLKM-UHFFFAOYSA-N
MW275.07 g/mol
LogP2.02
Rot. Bonds2

About 5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide

5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide (PubChem CID 169402307) has the molecular formula C9H5Cl2FN4O and a molecular weight of 275.07 g/mol. Its IUPAC name is 5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide
PubChem CID169402307
Molecular FormulaC9H5Cl2FN4O
Molecular Weight275.07 g/mol
Exact Mass273.98
IUPAC Name5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C9H5Cl2FN4O/c10-3-1-2-4(11)6(12)5(3)7-8(9(13)17)15-16-14-7/h1-2H,(H2,13,17)(H,14,15,16)
InChIKeyPTFPXZMSTDSLKM-UHFFFAOYSA-N
XLogP2.02
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.07
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2,6-dichloro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402340
2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid
CID 169403056
5-(4-chloro-2-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169403614
5-(2,6-dichloro-4-cyanophenyl)-2H-triazole-4-carboxamide
CID 169404212
5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169404502
5-(3-chloro-5-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide
CID 169402286
5-(3,5-difluorophenyl)-2H-triazole-4-carboxamide
CID 169402046
5-(2,4,5-trifluorophenyl)-2H-triazole-4-carboxamide
CID 169402152
5-(2,6-dimethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402103
5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402418
5-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169404442
5-(2-chloro-4-phenylphenyl)-2H-triazole-4-carboxamide
CID 169403250

Frequently Asked Questions

What is the IUPAC name of 5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide (CID 169402307) is 5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide is NC(=O)c1n[nH]nc1-c1c(Cl)ccc(Cl)c1F.
What is the InChIKey of 5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide?
The InChIKey is PTFPXZMSTDSLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2FN4O/c10-3-1-2-4(11)6(12)5(3)7-8(9(13)17)15-16-14-7/h1-2H,(H2,13,17)(H,14,15,16).
What are the key properties of 5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide?
5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide has a molecular weight of 275.07 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169402307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).