7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C14H9F3N6O3 — CID 1227759

IUPAC7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)F)n2nc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)nc2n1
InChIInChI=1S/C14H9F3N6O3/c1-6-4-10(11(16)17)22-14(18-6)20-12(21-22)13(24)19-7-2-3-8(15)9(5-7)23(25)26/h2-5,11H,1H3,(H,19,24)
InChIKeyDCHBMCJJCYCMTG-UHFFFAOYSA-N
MW366.26 g/mol
LogP2.67
Rot. Bonds4

About 7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1227759) has the molecular formula C14H9F3N6O3 and a molecular weight of 366.26 g/mol. Its IUPAC name is 7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1227759
Molecular FormulaC14H9F3N6O3
Molecular Weight366.26 g/mol
Exact Mass366.07
IUPAC Name7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)F)n2nc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)nc2n1
InChIInChI=1S/C14H9F3N6O3/c1-6-4-10(11(16)17)22-14(18-6)20-12(21-22)13(24)19-7-2-3-8(15)9(5-7)23(25)26/h2-5,11H,1H3,(H,19,24)
InChIKeyDCHBMCJJCYCMTG-UHFFFAOYSA-N
XLogP2.67
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 969594
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
7-(difluoromethyl)-N-(2-hydroxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1226150
N-(3-fluoro-4-methylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 26737028
N-(4-fluoro-3-nitrophenyl)-4-methylbenzamide
CID 2853231
N-(4-fluoro-3-nitrophenyl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 42161818
5-cyclopropyl-7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 17020711
5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 94866770
2,6-dichloro-N-(4-fluoro-3-nitrophenyl)pyridine-4-carboxamide
CID 60651052
propan-2-yl N-(4-fluoro-3-nitrophenyl)carbamate
CID 107812713
4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide
CID 158096795
3,5-dichloro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 3323861

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1227759) is 7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)nc2n1.
What is the InChIKey of 7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is DCHBMCJJCYCMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N6O3/c1-6-4-10(11(16)17)22-14(18-6)20-12(21-22)13(24)19-7-2-3-8(15)9(5-7)23(25)26/h2-5,11H,1H3,(H,19,24).
What are the key properties of 7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 366.26 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-N-(4-fluoro-3-nitrophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1227759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).