5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide

C10H6F3IN4O — CID 169404458

IUPAC5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1cccc(C(F)(F)F)c1I
InChIInChI=1S/C10H6F3IN4O/c11-10(12,13)5-3-1-2-4(6(5)14)7-8(9(15)19)17-18-16-7/h1-3H,(H2,15,19)(H,16,17,18)
InChIKeyOFUMDANIVMMQKA-UHFFFAOYSA-N
MW382.08 g/mol
LogP2.19
Rot. Bonds2

About 5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide

5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide (PubChem CID 169404458) has the molecular formula C10H6F3IN4O and a molecular weight of 382.08 g/mol. Its IUPAC name is 5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
PubChem CID169404458
Molecular FormulaC10H6F3IN4O
Molecular Weight382.08 g/mol
Exact Mass381.95
IUPAC Name5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1cccc(C(F)(F)F)c1I
InChIInChI=1S/C10H6F3IN4O/c11-10(12,13)5-3-1-2-4(6(5)14)7-8(9(15)19)17-18-16-7/h1-3H,(H2,15,19)(H,16,17,18)
InChIKeyOFUMDANIVMMQKA-UHFFFAOYSA-N
XLogP2.19
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.08
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169404858
5-(2,3-dimethylphenyl)-2H-triazole-4-carboxamide
CID 169402107
5-[2,6-dichloro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402340
5-[2-fluoro-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402175
5-[2-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxamide
CID 169402878
5-(2-hydroxy-3-propan-2-ylphenyl)-2H-triazole-4-carboxamide
CID 169404898
5-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carboxamide
CID 169403087
5-(2,4,5-trifluorophenyl)-2H-triazole-4-carboxamide
CID 169402152
5-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169403044
5-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169403623
5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169404502
5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169402280

Frequently Asked Questions

What is the IUPAC name of 5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide (CID 169404458) is 5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide is NC(=O)c1n[nH]nc1-c1cccc(C(F)(F)F)c1I.
What is the InChIKey of 5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide?
The InChIKey is OFUMDANIVMMQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3IN4O/c11-10(12,13)5-3-1-2-4(6(5)14)7-8(9(15)19)17-18-16-7/h1-3H,(H2,15,19)(H,16,17,18).
What are the key properties of 5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide?
5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide has a molecular weight of 382.08 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-iodo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169404458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).