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

C16H7ClF6N4O3S — CID 10288929

IUPAC4-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H7ClF6N4O3S/c17-8-2-3-10(9(6-8)16(21,22)23)26-13(28)24-25-14(26)31-12-4-1-7(15(18,19)20)5-11(12)27(29)30/h1-6H,(H,24,28)
InChIKeyHJVHUGWKBKKJBA-UHFFFAOYSA-N
MW484.77 g/mol
LogP5.31
Rot. Bonds4

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

4-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 10288929) has the molecular formula C16H7ClF6N4O3S and a molecular weight of 484.77 g/mol. Its IUPAC name is 4-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID10288929
Molecular FormulaC16H7ClF6N4O3S
Molecular Weight484.77 g/mol
Exact Mass483.98
IUPAC Name4-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H7ClF6N4O3S/c17-8-2-3-10(9(6-8)16(21,22)23)26-13(28)24-25-14(26)31-12-4-1-7(15(18,19)20)5-11(12)27(29)30/h1-6H,(H,24,28)
InChIKeyHJVHUGWKBKKJBA-UHFFFAOYSA-N
XLogP5.31
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 55.31
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-chloro-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 10288929) is 4-[4-chloro-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-chloro-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is HJVHUGWKBKKJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF6N4O3S/c17-8-2-3-10(9(6-8)16(21,22)23)26-13(28)24-25-14(26)31-12-4-1-7(15(18,19)20)5-11(12)27(29)30/h1-6H,(H,24,28).
What are the key properties of 4-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 484.77 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 10288929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).