dimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium

C12H12F3N6O2S+ — CID 6852781

IUPACdimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium
SMILESC[N+](C)=CNc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C12H11F3N6O2S/c1-20(2)6-16-10-17-11(19-18-10)24-9-4-3-7(12(13,14)15)5-8(9)21(22)23/h3-6H,1-2H3,(H,17,18,19)/p+1
InChIKeyJFDYZSOIOOLMNI-UHFFFAOYSA-O
MW361.33 g/mol
LogP2.60
Rot. Bonds5

About dimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium

dimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium (PubChem CID 6852781) has the molecular formula C12H12F3N6O2S+ and a molecular weight of 361.33 g/mol. Its IUPAC name is dimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium.

Molecular Properties

Compound Namedimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium
PubChem CID6852781
Molecular FormulaC12H12F3N6O2S+
Molecular Weight361.33 g/mol
Exact Mass361.07
IUPAC Namedimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium
SMILESC[N+](C)=CNc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C12H11F3N6O2S/c1-20(2)6-16-10-17-11(19-18-10)24-9-4-3-7(12(13,14)15)5-8(9)21(22)23/h3-6H,1-2H3,(H,17,18,19)/p+1
InChIKeyJFDYZSOIOOLMNI-UHFFFAOYSA-O
XLogP2.60
TPSA99.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium?
The IUPAC name of dimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium (CID 6852781) is dimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium.
What is the SMILES notation for dimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium?
The canonical SMILES for dimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium is C[N+](C)=CNc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of dimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium?
The InChIKey is JFDYZSOIOOLMNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11F3N6O2S/c1-20(2)6-16-10-17-11(19-18-10)24-9-4-3-7(12(13,14)15)5-8(9)21(22)23/h3-6H,1-2H3,(H,17,18,19)/p+1.
What are the key properties of dimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium?
dimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium has a molecular weight of 361.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium is sourced from PubChem (CID 6852781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).