3-(2-chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole

C20H18ClF3N4O2S — CID 44528890

IUPAC3-(2-chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
SMILESCC(C)CCn1c(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1-c1ccccc1Cl
InChIInChI=1S/C20H18ClF3N4O2S/c1-12(2)9-10-27-18(14-5-3-4-6-16(14)21)25-26-19(27)31-17-8-7-13(28(29)30)11-15(17)20(22,23)24/h3-8,11-12H,9-10H2,1-2H3
InChIKeySPOAFXRYBDYMAY-UHFFFAOYSA-N
MW470.90 g/mol
LogP6.72
Rot. Bonds7

About 3-(2-chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole

3-(2-chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole (PubChem CID 44528890) has the molecular formula C20H18ClF3N4O2S and a molecular weight of 470.90 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
PubChem CID44528890
Molecular FormulaC20H18ClF3N4O2S
Molecular Weight470.90 g/mol
Exact Mass470.08
IUPAC Name3-(2-chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
SMILESCC(C)CCn1c(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1-c1ccccc1Cl
InChIInChI=1S/C20H18ClF3N4O2S/c1-12(2)9-10-27-18(14-5-3-4-6-16(14)21)25-26-19(27)31-17-8-7-13(28(29)30)11-15(17)20(22,23)24/h3-8,11-12H,9-10H2,1-2H3
InChIKeySPOAFXRYBDYMAY-UHFFFAOYSA-N
XLogP6.72
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.90
LogP ≤ 56.72
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'}

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Related Compounds

3-(4-chlorophenyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-4-pentyl-1,2,4-triazole
CID 102243932
5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole
CID 4097169
1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene
CID 119018937
2-[[5-(2-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 42798922
N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18078030
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
CID 2878743
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 18281145
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
CID 174686431
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine
CID 133467796
2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19728305
3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 78863491
3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133369659

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole (CID 44528890) is 3-(2-chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole is CC(C)CCn1c(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole?
The InChIKey is SPOAFXRYBDYMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2S/c1-12(2)9-10-27-18(14-5-3-4-6-16(14)21)25-26-19(27)31-17-8-7-13(28(29)30)11-15(17)20(22,23)24/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole?
3-(2-chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole has a molecular weight of 470.90 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 44528890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).