(3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium

C15H23N4O2S+ — CID 9240724

IUPAC(3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
SMILESCCn1cnn(C[NH+](C)Cc2ccc(OC)c(OC)c2)c1=S
InChIInChI=1S/C15H22N4O2S/c1-5-18-10-16-19(15(18)22)11-17(2)9-12-6-7-13(20-3)14(8-12)21-4/h6-8,10H,5,9,11H2,1-4H3/p+1
InChIKeyLHYVQJRIDQGFFI-UHFFFAOYSA-O
MW323.44 g/mol
LogP1.12
Rot. Bonds7

About (3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium

(3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium (PubChem CID 9240724) has the molecular formula C15H23N4O2S+ and a molecular weight of 323.44 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
PubChem CID9240724
Molecular FormulaC15H23N4O2S+
Molecular Weight323.44 g/mol
Exact Mass323.15
IUPAC Name(3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
SMILESCCn1cnn(C[NH+](C)Cc2ccc(OC)c(OC)c2)c1=S
InChIInChI=1S/C15H22N4O2S/c1-5-18-10-16-19(15(18)22)11-17(2)9-12-6-7-13(20-3)14(8-12)21-4/h6-8,10H,5,9,11H2,1-4H3/p+1
InChIKeyLHYVQJRIDQGFFI-UHFFFAOYSA-O
XLogP1.12
TPSA45.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 9244586
(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 9240556
2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 17463202
bis[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 5715
(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
CID 9332501
(4-methoxyphenyl)methyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 7911362
(4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 9234248
1-[(3,4-dimethoxyphenyl)methyl]tetrazol-5-amine
CID 79506309
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]azanium
CID 7480223
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950166
3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 63812375

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium?
The IUPAC name of (3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium (CID 9240724) is (3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium is CCn1cnn(C[NH+](C)Cc2ccc(OC)c(OC)c2)c1=S.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium?
The InChIKey is LHYVQJRIDQGFFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N4O2S/c1-5-18-10-16-19(15(18)22)11-17(2)9-12-6-7-13(20-3)14(8-12)21-4/h6-8,10H,5,9,11H2,1-4H3/p+1.
What are the key properties of (3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium?
(3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium has a molecular weight of 323.44 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium is sourced from PubChem (CID 9240724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).