4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazole-3-thione

C16H11F3N4O2S — CID 134103059

IUPAC4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccccc2)nn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1=S
InChIInChI=1S/C16H11F3N4O2S/c1-21-14(10-5-3-2-4-6-10)20-22(15(21)26)12-8-7-11(16(17,18)19)9-13(12)23(24)25/h2-9H,1H3
InChIKeySNDTXALHBKCRCM-UHFFFAOYSA-N
MW380.35 g/mol
LogP4.53
Rot. Bonds3

About 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazole-3-thione

4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 134103059) has the molecular formula C16H11F3N4O2S and a molecular weight of 380.35 g/mol. Its IUPAC name is 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazole-3-thione
PubChem CID134103059
Molecular FormulaC16H11F3N4O2S
Molecular Weight380.35 g/mol
Exact Mass380.06
IUPAC Name4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccccc2)nn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1=S
InChIInChI=1S/C16H11F3N4O2S/c1-21-14(10-5-3-2-4-6-10)20-22(15(21)26)12-8-7-11(16(17,18)19)9-13(12)23(24)25/h2-9H,1H3
InChIKeySNDTXALHBKCRCM-UHFFFAOYSA-N
XLogP4.53
TPSA65.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.53
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazole-3-thione (CID 134103059) is 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazole-3-thione is Cn1c(-c2ccccc2)nn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1=S.
What is the InChIKey of 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is SNDTXALHBKCRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2S/c1-21-14(10-5-3-2-4-6-10)20-22(15(21)26)12-8-7-11(16(17,18)19)9-13(12)23(24)25/h2-9H,1H3.
What are the key properties of 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazole-3-thione?
4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 380.35 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 134103059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).