(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium

C20H24ClN4OS+ — CID 9332501

IUPAC(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)Cn1nc(C)n(Cc2ccccc2)c1=S
InChIInChI=1S/C20H23ClN4OS/c1-15-22-25(20(27)24(15)12-16-7-5-4-6-8-16)14-23(2)13-17-11-18(21)9-10-19(17)26-3/h4-11H,12-14H2,1-3H3/p+1
InChIKeyDAYLMBKAHGFLQI-UHFFFAOYSA-O
MW403.96 g/mol
LogP3.11
Rot. Bonds7

About (4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium

(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium (PubChem CID 9332501) has the molecular formula C20H24ClN4OS+ and a molecular weight of 403.96 g/mol. Its IUPAC name is (4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
PubChem CID9332501
Molecular FormulaC20H24ClN4OS+
Molecular Weight403.96 g/mol
Exact Mass403.14
IUPAC Name(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)Cn1nc(C)n(Cc2ccccc2)c1=S
InChIInChI=1S/C20H23ClN4OS/c1-15-22-25(20(27)24(15)12-16-7-5-4-6-8-16)14-23(2)13-17-11-18(21)9-10-19(17)26-3/h4-11H,12-14H2,1-3H3/p+1
InChIKeyDAYLMBKAHGFLQI-UHFFFAOYSA-O
XLogP3.11
TPSA36.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
CID 9332924
(5-chloro-2-methoxyphenyl)methyl-methyl-[(5-oxo-4-phenyltetrazol-1-yl)methyl]azanium
CID 9332981
(5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium
CID 9332541
(5-chloro-2-methoxyphenyl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-methylazanium
CID 9332428
4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 27389847
(3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
CID 9240724
N-[(5-chloro-2-methoxyphenyl)methyl]-1-phenylmethanamine
CID 4723308
1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole
CID 112718716
[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647581
[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
CID 43647441
(5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 9171957
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of (4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium (CID 9332501) is (4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for (4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for (4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium is COc1ccc(Cl)cc1C[NH+](C)Cn1nc(C)n(Cc2ccccc2)c1=S.
What is the InChIKey of (4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium?
The InChIKey is DAYLMBKAHGFLQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23ClN4OS/c1-15-22-25(20(27)24(15)12-16-7-5-4-6-8-16)14-23(2)13-17-11-18(21)9-10-19(17)26-3/h4-11H,12-14H2,1-3H3/p+1.
What are the key properties of (4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium?
(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium has a molecular weight of 403.96 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9332501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).