N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C16H11F2N5O3 — CID 39089169

IUPACN-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(F)c2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11F2N5O3/c1-9-15(16(24)19-10-5-6-13(17)14(18)7-10)20-21-22(9)11-3-2-4-12(8-11)23(25)26/h2-8H,1H3,(H,19,24)
InChIKeyDRZPVYRUNNJNGR-UHFFFAOYSA-N
MW359.29 g/mol
LogP3.01
Rot. Bonds4

About N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 39089169) has the molecular formula C16H11F2N5O3 and a molecular weight of 359.29 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID39089169
Molecular FormulaC16H11F2N5O3
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC NameN-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(F)c2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11F2N5O3/c1-9-15(16(24)19-10-5-6-13(17)14(18)7-10)20-21-22(9)11-3-2-4-12(8-11)23(25)26/h2-8H,1H3,(H,19,24)
InChIKeyDRZPVYRUNNJNGR-UHFFFAOYSA-N
XLogP3.01
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate
CID 55969318
1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide
CID 16651348
5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide
CID 137278277
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55797238
N-(5-bromo-2-methylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55804504
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55846970
1-(3-chlorophenyl)-N-(3-fluoro-4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55881177
5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55906179

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 39089169) is N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(F)c2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is DRZPVYRUNNJNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N5O3/c1-9-15(16(24)19-10-5-6-13(17)14(18)7-10)20-21-22(9)11-3-2-4-12(8-11)23(25)26/h2-8H,1H3,(H,19,24).
What are the key properties of N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 359.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 39089169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).