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

C18H22ClN4OS2+ — CID 9171957

IUPAC(5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
SMILESCCn1c(-c2ccc(OC)cc2)nn(C[NH+](C)Cc2ccc(Cl)s2)c1=S
InChIInChI=1S/C18H21ClN4OS2/c1-4-22-17(13-5-7-14(24-3)8-6-13)20-23(18(22)25)12-21(2)11-15-9-10-16(19)26-15/h5-10H,4,11-12H2,1-3H3/p+1
InChIKeyYHSZFSSSYQFLEC-UHFFFAOYSA-O
MW409.99 g/mol
LogP3.50
Rot. Bonds7

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

(5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium (PubChem CID 9171957) has the molecular formula C18H22ClN4OS2+ and a molecular weight of 409.99 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
PubChem CID9171957
Molecular FormulaC18H22ClN4OS2+
Molecular Weight409.99 g/mol
Exact Mass409.09
IUPAC Name(5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
SMILESCCn1c(-c2ccc(OC)cc2)nn(C[NH+](C)Cc2ccc(Cl)s2)c1=S
InChIInChI=1S/C18H21ClN4OS2/c1-4-22-17(13-5-7-14(24-3)8-6-13)20-23(18(22)25)12-21(2)11-15-9-10-16(19)26-15/h5-10H,4,11-12H2,1-3H3/p+1
InChIKeyYHSZFSSSYQFLEC-UHFFFAOYSA-O
XLogP3.50
TPSA36.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.99
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium (CID 9171957) is (5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium is CCn1c(-c2ccc(OC)cc2)nn(C[NH+](C)Cc2ccc(Cl)s2)c1=S.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium?
The InChIKey is YHSZFSSSYQFLEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN4OS2/c1-4-22-17(13-5-7-14(24-3)8-6-13)20-23(18(22)25)12-21(2)11-15-9-10-16(19)26-15/h5-10H,4,11-12H2,1-3H3/p+1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium?
(5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium has a molecular weight of 409.99 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium is sourced from PubChem (CID 9171957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).