4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole

C18H11F3N6O2S2 — CID 59754427

IUPAC4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole
SMILESCn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1csc(-c2cccnc2)n1
InChIInChI=1S/C18H11F3N6O2S2/c1-26-15(12-9-30-16(23-12)10-3-2-6-22-8-10)24-25-17(26)31-14-5-4-11(18(19,20)21)7-13(14)27(28)29/h2-9H,1H3
InChIKeyPTGAXMMQDOIODA-UHFFFAOYSA-N
MW464.45 g/mol
LogP5.08
Rot. Bonds5

About 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole

4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole (PubChem CID 59754427) has the molecular formula C18H11F3N6O2S2 and a molecular weight of 464.45 g/mol. Its IUPAC name is 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole
PubChem CID59754427
Molecular FormulaC18H11F3N6O2S2
Molecular Weight464.45 g/mol
Exact Mass464.03
IUPAC Name4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole
SMILESCn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1csc(-c2cccnc2)n1
InChIInChI=1S/C18H11F3N6O2S2/c1-26-15(12-9-30-16(23-12)10-3-2-6-22-8-10)24-25-17(26)31-14-5-4-11(18(19,20)21)7-13(14)27(28)29/h2-9H,1H3
InChIKeyPTGAXMMQDOIODA-UHFFFAOYSA-N
XLogP5.08
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole?
The IUPAC name of 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole (CID 59754427) is 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole.
What is the SMILES notation for 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole?
The canonical SMILES for 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole is Cn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1csc(-c2cccnc2)n1.
What is the InChIKey of 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole?
The InChIKey is PTGAXMMQDOIODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N6O2S2/c1-26-15(12-9-30-16(23-12)10-3-2-6-22-8-10)24-25-17(26)31-14-5-4-11(18(19,20)21)7-13(14)27(28)29/h2-9H,1H3.
What are the key properties of 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole?
4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole has a molecular weight of 464.45 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 59754427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).