(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium

C17H19N4S+ — CID 2402529

IUPAC(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium
SMILESC[NH+](C)Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C17H18N4S/c1-19(2)13-20-17(22)21(15-11-7-4-8-12-15)16(18-20)14-9-5-3-6-10-14/h3-12H,13H2,1-2H3/p+1
InChIKeyFLNLLPBUXDRIEM-UHFFFAOYSA-O
MW311.43 g/mol
LogP2.17
Rot. Bonds4

About (3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium

(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium (PubChem CID 2402529) has the molecular formula C17H19N4S+ and a molecular weight of 311.43 g/mol. Its IUPAC name is (3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium.

Molecular Properties

Compound Name(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium
PubChem CID2402529
Molecular FormulaC17H19N4S+
Molecular Weight311.43 g/mol
Exact Mass311.13
IUPAC Name(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium
SMILESC[NH+](C)Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C17H18N4S/c1-19(2)13-20-17(22)21(15-11-7-4-8-12-15)16(18-20)14-9-5-3-6-10-14/h3-12H,13H2,1-2H3/p+1
InChIKeyFLNLLPBUXDRIEM-UHFFFAOYSA-O
XLogP2.17
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 10040291
2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
CID 26860235
2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
CID 4288030
2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 7911026
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 10761239
5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 7330010
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 78905536
2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 17461908
5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 10709139
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2147997

Frequently Asked Questions

What is the IUPAC name of (3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium?
The IUPAC name of (3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium (CID 2402529) is (3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium.
What is the SMILES notation for (3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium?
The canonical SMILES for (3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium is C[NH+](C)Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S.
What is the InChIKey of (3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium?
The InChIKey is FLNLLPBUXDRIEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N4S/c1-19(2)13-20-17(22)21(15-11-7-4-8-12-15)16(18-20)14-9-5-3-6-10-14/h3-12H,13H2,1-2H3/p+1.
What are the key properties of (3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium?
(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium has a molecular weight of 311.43 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium is sourced from PubChem (CID 2402529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).