2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide

C12H5Cl3F3N5O3S — CID 5214536

IUPAC2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide
SMILESO=C(Nc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1)C(Cl)=C(Cl)Cl
InChIInChI=1S/C12H5Cl3F3N5O3S/c13-7(8(14)15)9(24)19-10-20-11(22-21-10)27-6-2-1-4(12(16,17)18)3-5(6)23(25)26/h1-3H,(H2,19,20,21,22,24)
InChIKeyWNSPOSBKCBSVMN-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.71
Rot. Bonds5

About 2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide

2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide (PubChem CID 5214536) has the molecular formula C12H5Cl3F3N5O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide
PubChem CID5214536
Molecular FormulaC12H5Cl3F3N5O3S
Molecular Weight462.62 g/mol
Exact Mass460.91
IUPAC Name2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide
SMILESO=C(Nc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1)C(Cl)=C(Cl)Cl
InChIInChI=1S/C12H5Cl3F3N5O3S/c13-7(8(14)15)9(24)19-10-20-11(22-21-10)27-6-2-1-4(12(16,17)18)3-5(6)23(25)26/h1-3H,(H2,19,20,21,22,24)
InChIKeyWNSPOSBKCBSVMN-UHFFFAOYSA-N
XLogP4.71
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide?
The IUPAC name of 2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide (CID 5214536) is 2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide.
What is the SMILES notation for 2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide?
The canonical SMILES for 2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide is O=C(Nc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1)C(Cl)=C(Cl)Cl.
What is the InChIKey of 2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide?
The InChIKey is WNSPOSBKCBSVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3F3N5O3S/c13-7(8(14)15)9(24)19-10-20-11(22-21-10)27-6-2-1-4(12(16,17)18)3-5(6)23(25)26/h1-3H,(H2,19,20,21,22,24).
What are the key properties of 2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide?
2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide has a molecular weight of 462.62 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide is sourced from PubChem (CID 5214536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).