4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole

C11H9F3N4O4S2 — CID 2569829

IUPAC4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCn1c(Sc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])nnc1C(F)(F)F
InChIInChI=1S/C11H9F3N4O4S2/c1-17-9(11(12,13)14)15-16-10(17)23-8-4-3-6(24(2,21)22)5-7(8)18(19)20/h3-5H,1-2H3
InChIKeyHLJINNJECIHCTJ-UHFFFAOYSA-N
MW382.35 g/mol
LogP2.30
Rot. Bonds4

About 4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole

4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 2569829) has the molecular formula C11H9F3N4O4S2 and a molecular weight of 382.35 g/mol. Its IUPAC name is 4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID2569829
Molecular FormulaC11H9F3N4O4S2
Molecular Weight382.35 g/mol
Exact Mass382.00
IUPAC Name4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCn1c(Sc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])nnc1C(F)(F)F
InChIInChI=1S/C11H9F3N4O4S2/c1-17-9(11(12,13)14)15-16-10(17)23-8-4-3-6(24(2,21)22)5-7(8)18(19)20/h3-5H,1-2H3
InChIKeyHLJINNJECIHCTJ-UHFFFAOYSA-N
XLogP2.30
TPSA107.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene
CID 7778861
2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 2228043
2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
CID 62028778
ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 17420991
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 63835088
N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
CID 4781037
3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133369661
4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 2804863
3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 133369478
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 18191272
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole (CID 2569829) is 4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole is Cn1c(Sc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])nnc1C(F)(F)F.
What is the InChIKey of 4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is HLJINNJECIHCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O4S2/c1-17-9(11(12,13)14)15-16-10(17)23-8-4-3-6(24(2,21)22)5-7(8)18(19)20/h3-5H,1-2H3.
What are the key properties of 4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 382.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 2569829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).