1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole

C16H11F5N4O2S — CID 87346475

IUPAC1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCc1cc(Cn2nc(C(F)(F)C(F)(F)F)nc2-c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11F5N4O2S/c1-9-7-10(4-5-11(9)25(26)27)8-24-13(12-3-2-6-28-12)22-14(23-24)15(17,18)16(19,20)21/h2-7H,8H2,1H3
InChIKeyJSLUCXSHQIUFRA-UHFFFAOYSA-N
MW418.35 g/mol
LogP4.93
Rot. Bonds5

About 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole

1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 87346475) has the molecular formula C16H11F5N4O2S and a molecular weight of 418.35 g/mol. Its IUPAC name is 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole
PubChem CID87346475
Molecular FormulaC16H11F5N4O2S
Molecular Weight418.35 g/mol
Exact Mass418.05
IUPAC Name1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCc1cc(Cn2nc(C(F)(F)C(F)(F)F)nc2-c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11F5N4O2S/c1-9-7-10(4-5-11(9)25(26)27)8-24-13(12-3-2-6-28-12)22-14(23-24)15(17,18)16(19,20)21/h2-7H,8H2,1H3
InChIKeyJSLUCXSHQIUFRA-UHFFFAOYSA-N
XLogP4.93
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 54.93
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole (CID 87346475) is 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole is Cc1cc(Cn2nc(C(F)(F)C(F)(F)F)nc2-c2cccs2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is JSLUCXSHQIUFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N4O2S/c1-9-7-10(4-5-11(9)25(26)27)8-24-13(12-3-2-6-28-12)22-14(23-24)15(17,18)16(19,20)21/h2-7H,8H2,1H3.
What are the key properties of 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole?
1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 418.35 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 87346475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).