4-[4-butyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one

C20H16F6N4O3S — CID 142249499

IUPAC4-[4-butyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCCc1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n[nH]c2=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N4O3S/c1-2-3-4-11-5-7-14(13(9-11)20(24,25)26)29-17(31)27-28-18(29)34-16-8-6-12(19(21,22)23)10-15(16)30(32)33/h5-10H,2-4H2,1H3,(H,27,31)
InChIKeyPSIAPHVPBVUNOV-UHFFFAOYSA-N
MW506.43 g/mol
LogP6.00
Rot. Bonds7

About 4-[4-butyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one

4-[4-butyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 142249499) has the molecular formula C20H16F6N4O3S and a molecular weight of 506.43 g/mol. Its IUPAC name is 4-[4-butyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-butyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID142249499
Molecular FormulaC20H16F6N4O3S
Molecular Weight506.43 g/mol
Exact Mass506.08
IUPAC Name4-[4-butyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCCc1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n[nH]c2=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N4O3S/c1-2-3-4-11-5-7-14(13(9-11)20(24,25)26)29-17(31)27-28-18(29)34-16-8-6-12(19(21,22)23)10-15(16)30(32)33/h5-10H,2-4H2,1H3,(H,27,31)
InChIKeyPSIAPHVPBVUNOV-UHFFFAOYSA-N
XLogP6.00
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 56.00
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-butyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-butyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 142249499) is 4-[4-butyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-butyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-butyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is CCCCc1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n[nH]c2=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-butyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is PSIAPHVPBVUNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O3S/c1-2-3-4-11-5-7-14(13(9-11)20(24,25)26)29-17(31)27-28-18(29)34-16-8-6-12(19(21,22)23)10-15(16)30(32)33/h5-10H,2-4H2,1H3,(H,27,31).
What are the key properties of 4-[4-butyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-[4-butyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 506.43 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-butyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142249499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).