1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole

C10H6F6N4O2S — CID 57425807

IUPAC1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole
SMILESCc1sc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6F6N4O2S/c1-4-6(20(21)22)2-5(23-4)3-19-8(10(14,15)16)17-7(18-19)9(11,12)13/h2H,3H2,1H3
InChIKeyIVTNMCYRQCBDCB-UHFFFAOYSA-N
MW360.24 g/mol
LogP3.64
Rot. Bonds3

About 1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole

1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole (PubChem CID 57425807) has the molecular formula C10H6F6N4O2S and a molecular weight of 360.24 g/mol. Its IUPAC name is 1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole
PubChem CID57425807
Molecular FormulaC10H6F6N4O2S
Molecular Weight360.24 g/mol
Exact Mass360.01
IUPAC Name1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole
SMILESCc1sc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6F6N4O2S/c1-4-6(20(21)22)2-5(23-4)3-19-8(10(14,15)16)17-7(18-19)9(11,12)13/h2H,3H2,1H3
InChIKeyIVTNMCYRQCBDCB-UHFFFAOYSA-N
XLogP3.64
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.64
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
5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 87299242
4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline
CID 87300124
1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole
CID 87346475
1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 97182144
4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
CID 58370490
2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile
CID 162245270
1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole
CID 21428399
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 61003649
sodium 6-nitro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-7-one
CID 5196794
2-fluoro-6-[(5-methyl-4-nitrothiophen-2-yl)sulfonylmethyl]pyridine
CID 160729844
N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide
CID 22908739

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole (CID 57425807) is 1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole is Cc1sc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole?
The InChIKey is IVTNMCYRQCBDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6N4O2S/c1-4-6(20(21)22)2-5(23-4)3-19-8(10(14,15)16)17-7(18-19)9(11,12)13/h2H,3H2,1H3.
What are the key properties of 1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole?
1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole has a molecular weight of 360.24 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 57425807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).