(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

C17H19F3N5S+ — CID 9279342

IUPAC(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESCc1cc(C)n2c(n1)nc(=S)n2C[NH+](C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3N5S/c1-11-8-12(2)25-15(21-11)22-16(26)24(25)10-23(3)9-13-4-6-14(7-5-13)17(18,19)20/h4-8H,9-10H2,1-3H3/p+1
InChIKeyISEGDJWJAQRAQA-UHFFFAOYSA-O
MW382.44 g/mol
LogP2.57
Rot. Bonds4

About (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 9279342) has the molecular formula C17H19F3N5S+ and a molecular weight of 382.44 g/mol. Its IUPAC name is (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID9279342
Molecular FormulaC17H19F3N5S+
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Name(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESCc1cc(C)n2c(n1)nc(=S)n2C[NH+](C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3N5S/c1-11-8-12(2)25-15(21-11)22-16(26)24(25)10-23(3)9-13-4-6-14(7-5-13)17(18,19)20/h4-8H,9-10H2,1-3H3/p+1
InChIKeyISEGDJWJAQRAQA-UHFFFAOYSA-O
XLogP2.57
TPSA39.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium
CID 9331284
(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9170678
5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 27052907
(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9279381
5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
CID 17465138
2,5-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-1-amine
CID 79090628
2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione
CID 149293097
3-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
CID 62115238
[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9279347
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 30315085
methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8710176
6-methyl-2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-3-ol
CID 78928434

Frequently Asked Questions

What is the IUPAC name of (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (CID 9279342) is (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is Cc1cc(C)n2c(n1)nc(=S)n2C[NH+](C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is ISEGDJWJAQRAQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18F3N5S/c1-11-8-12(2)25-15(21-11)22-16(26)24(25)10-23(3)9-13-4-6-14(7-5-13)17(18,19)20/h4-8H,9-10H2,1-3H3/p+1.
What are the key properties of (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 382.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 9279342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).