3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,2,4-triazole

C10H6F3N5O4S — CID 3403145

IUPAC3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,2,4-triazole
SMILESCn1cnnc1Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6F3N5O4S/c1-16-4-14-15-9(16)23-8-6(17(19)20)2-5(10(11,12)13)3-7(8)18(21)22/h2-4H,1H3
InChIKeyOIGQURHCOXRTPV-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.80
Rot. Bonds4

About 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,2,4-triazole

3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,2,4-triazole (PubChem CID 3403145) has the molecular formula C10H6F3N5O4S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,2,4-triazole
PubChem CID3403145
Molecular FormulaC10H6F3N5O4S
Molecular Weight349.25 g/mol
Exact Mass349.01
IUPAC Name3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,2,4-triazole
SMILESCn1cnnc1Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6F3N5O4S/c1-16-4-14-15-9(16)23-8-6(17(19)20)2-5(10(11,12)13)3-7(8)18(21)22/h2-4H,1H3
InChIKeyOIGQURHCOXRTPV-UHFFFAOYSA-N
XLogP2.80
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,2,4-triazole (CID 3403145) is 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,2,4-triazole is Cn1cnnc1Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,2,4-triazole?
The InChIKey is OIGQURHCOXRTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N5O4S/c1-16-4-14-15-9(16)23-8-6(17(19)20)2-5(10(11,12)13)3-7(8)18(21)22/h2-4H,1H3.
What are the key properties of 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,2,4-triazole?
3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,2,4-triazole has a molecular weight of 349.25 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 3403145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).