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

C18H13F5N4O3S — CID 142249473

IUPAC4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCc1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n[nH]c2=O)c(C(F)F)c1
InChIInChI=1S/C18H13F5N4O3S/c1-2-9-3-5-12(11(7-9)15(19)20)26-16(28)24-25-17(26)31-14-6-4-10(18(21,22)23)8-13(14)27(29)30/h3-8,15H,2H2,1H3,(H,24,28)
InChIKeyGHAJNILMKYPHCO-UHFFFAOYSA-N
MW460.38 g/mol
LogP5.14
Rot. Bonds6

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

4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 142249473) has the molecular formula C18H13F5N4O3S and a molecular weight of 460.38 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID142249473
Molecular FormulaC18H13F5N4O3S
Molecular Weight460.38 g/mol
Exact Mass460.06
IUPAC Name4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCc1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n[nH]c2=O)c(C(F)F)c1
InChIInChI=1S/C18H13F5N4O3S/c1-2-9-3-5-12(11(7-9)15(19)20)26-16(28)24-25-17(26)31-14-6-4-10(18(21,22)23)8-13(14)27(29)30/h3-8,15H,2H2,1H3,(H,24,28)
InChIKeyGHAJNILMKYPHCO-UHFFFAOYSA-N
XLogP5.14
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 55.14
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'}

Analyze 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-oxo-1H-1,2,4-triazol-4-yl]-3-(trifluoromethyl)phenyl]acetic acid
CID 142249552
4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole
CID 126104003
2-(difluoromethyl)-4-ethyl-1-nitrobenzene
CID 156647991
4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 2804863
2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene
CID 46311752
ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 17420991
4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 24567112
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3263913
1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole
CID 9110423
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2934544

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 142249473) is 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is CCc1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n[nH]c2=O)c(C(F)F)c1.
What is the InChIKey of 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is GHAJNILMKYPHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N4O3S/c1-2-9-3-5-12(11(7-9)15(19)20)26-16(28)24-25-17(26)31-14-6-4-10(18(21,22)23)8-13(14)27(29)30/h3-8,15H,2H2,1H3,(H,24,28).
What are the key properties of 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 460.38 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142249473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).