5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole

C10H7F3N4O4S2 — CID 26012578

IUPAC5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESCc1nc(Sc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C10H7F3N4O4S2/c1-5-14-9(16-15-5)22-8-3-2-6(4-7(8)17(18)19)23(20,21)10(11,12)13/h2-4H,1H3,(H,14,15,16)
InChIKeyFKSNJZHHVXZCNN-UHFFFAOYSA-N
MW368.32 g/mol
LogP2.47
Rot. Bonds4

About 5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole

5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole (PubChem CID 26012578) has the molecular formula C10H7F3N4O4S2 and a molecular weight of 368.32 g/mol. Its IUPAC name is 5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole
PubChem CID26012578
Molecular FormulaC10H7F3N4O4S2
Molecular Weight368.32 g/mol
Exact Mass367.99
IUPAC Name5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESCc1nc(Sc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C10H7F3N4O4S2/c1-5-14-9(16-15-5)22-8-3-2-6(4-7(8)17(18)19)23(20,21)10(11,12)13/h2-4H,1H3,(H,14,15,16)
InChIKeyFKSNJZHHVXZCNN-UHFFFAOYSA-N
XLogP2.47
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole (CID 26012578) is 5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole is Cc1nc(Sc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The InChIKey is FKSNJZHHVXZCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O4S2/c1-5-14-9(16-15-5)22-8-3-2-6(4-7(8)17(18)19)23(20,21)10(11,12)13/h2-4H,1H3,(H,14,15,16).
What are the key properties of 5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole?
5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole has a molecular weight of 368.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 26012578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).