(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

C18H22F3N4S+ — CID 9279381

IUPAC(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESC[NH+](Cc1ccc(C(F)(F)F)cc1)Cn1nc(C2CC2)n(C2CC2)c1=S
InChIInChI=1S/C18H21F3N4S/c1-23(10-12-2-6-14(7-3-12)18(19,20)21)11-24-17(26)25(15-8-9-15)16(22-24)13-4-5-13/h2-3,6-7,13,15H,4-5,8-11H2,1H3/p+1
InChIKeySVUIQJRWRFOWJC-UHFFFAOYSA-O
MW383.46 g/mol
LogP3.32
Rot. Bonds6

About (3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 9279381) has the molecular formula C18H22F3N4S+ and a molecular weight of 383.46 g/mol. Its IUPAC name is (3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID9279381
Molecular FormulaC18H22F3N4S+
Molecular Weight383.46 g/mol
Exact Mass383.15
IUPAC Name(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESC[NH+](Cc1ccc(C(F)(F)F)cc1)Cn1nc(C2CC2)n(C2CC2)c1=S
InChIInChI=1S/C18H21F3N4S/c1-23(10-12-2-6-14(7-3-12)18(19,20)21)11-24-17(26)25(15-8-9-15)16(22-24)13-4-5-13/h2-3,6-7,13,15H,4-5,8-11H2,1H3/p+1
InChIKeySVUIQJRWRFOWJC-UHFFFAOYSA-O
XLogP3.32
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of (3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (CID 9279381) is (3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for (3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for (3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is C[NH+](Cc1ccc(C(F)(F)F)cc1)Cn1nc(C2CC2)n(C2CC2)c1=S.
What is the InChIKey of (3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is SVUIQJRWRFOWJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21F3N4S/c1-23(10-12-2-6-14(7-3-12)18(19,20)21)11-24-17(26)25(15-8-9-15)16(22-24)13-4-5-13/h2-3,6-7,13,15H,4-5,8-11H2,1H3/p+1.
What are the key properties of (3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 383.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 9279381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).