2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile

C11H6F3N5O2 — CID 162245270

IUPAC2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile
SMILESCc1nc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H6F3N5O2/c1-6-16-10(11(12,13)14)17-18(6)9-3-2-8(19(20)21)4-7(9)5-15/h2-4H,1H3
InChIKeyZXGCZDPRLSZUFM-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.37
Rot. Bonds2

About 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile

2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile (PubChem CID 162245270) has the molecular formula C11H6F3N5O2 and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile
PubChem CID162245270
Molecular FormulaC11H6F3N5O2
Molecular Weight297.20 g/mol
Exact Mass297.05
IUPAC Name2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile
SMILESCc1nc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H6F3N5O2/c1-6-16-10(11(12,13)14)17-18(6)9-3-2-8(19(20)21)4-7(9)5-15/h2-4H,1H3
InChIKeyZXGCZDPRLSZUFM-UHFFFAOYSA-N
XLogP2.37
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.37
H-Bond Donors ≤ 50
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-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 58370534
2-cyano-4-nitrophenolate
CID 15373227
2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile
CID 9196006
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile
CID 107928015
5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile
CID 163338883
2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile
CID 115766601
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
CID 78945481
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide
CID 19532052
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
4-bromo-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481156
4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481744

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile (CID 162245270) is 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile is Cc1nc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile?
The InChIKey is ZXGCZDPRLSZUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N5O2/c1-6-16-10(11(12,13)14)17-18(6)9-3-2-8(19(20)21)4-7(9)5-15/h2-4H,1H3.
What are the key properties of 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile?
2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile has a molecular weight of 297.20 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 162245270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).