(3-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium

C18H20ClN4S+ — CID 7480361

IUPAC(3-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium
SMILESCc1ccc(-c2nc(=S)n(C[NH+](C)Cc3cccc(Cl)c3)[nH]2)cc1
InChIInChI=1S/C18H19ClN4S/c1-13-6-8-15(9-7-13)17-20-18(24)23(21-17)12-22(2)11-14-4-3-5-16(19)10-14/h3-10H,11-12H2,1-2H3,(H,20,21,24)/p+1
InChIKeyAQXOARVVHYYWDG-UHFFFAOYSA-O
MW359.91 g/mol
LogP3.24
Rot. Bonds5

About (3-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium

(3-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium (PubChem CID 7480361) has the molecular formula C18H20ClN4S+ and a molecular weight of 359.91 g/mol. Its IUPAC name is (3-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium.

Molecular Properties

Compound Name(3-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium
PubChem CID7480361
Molecular FormulaC18H20ClN4S+
Molecular Weight359.91 g/mol
Exact Mass359.11
IUPAC Name(3-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium
SMILESCc1ccc(-c2nc(=S)n(C[NH+](C)Cc3cccc(Cl)c3)[nH]2)cc1
InChIInChI=1S/C18H19ClN4S/c1-13-6-8-15(9-7-13)17-20-18(24)23(21-17)12-22(2)11-14-4-3-5-16(19)10-14/h3-10H,11-12H2,1-2H3,(H,20,21,24)/p+1
InChIKeyAQXOARVVHYYWDG-UHFFFAOYSA-O
XLogP3.24
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.91
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium?
The IUPAC name of (3-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium (CID 7480361) is (3-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium.
What is the SMILES notation for (3-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium?
The canonical SMILES for (3-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium is Cc1ccc(-c2nc(=S)n(C[NH+](C)Cc3cccc(Cl)c3)[nH]2)cc1.
What is the InChIKey of (3-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium?
The InChIKey is AQXOARVVHYYWDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19ClN4S/c1-13-6-8-15(9-7-13)17-20-18(24)23(21-17)12-22(2)11-14-4-3-5-16(19)10-14/h3-10H,11-12H2,1-2H3,(H,20,21,24)/p+1.
What are the key properties of (3-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium?
(3-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium has a molecular weight of 359.91 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium is sourced from PubChem (CID 7480361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).