(4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium

C16H22ClN4O2S+ — CID 9279276

IUPAC(4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
SMILESCCOC(=O)Cc1nn(C[NH+](C)Cc2ccc(Cl)cc2)c(=S)n1C
InChIInChI=1S/C16H21ClN4O2S/c1-4-23-15(22)9-14-18-21(16(24)20(14)3)11-19(2)10-12-5-7-13(17)8-6-12/h5-8H,4,9-11H2,1-3H3/p+1
InChIKeyAITMMJCCFNFBRQ-UHFFFAOYSA-O
MW369.90 g/mol
LogP1.38
Rot. Bonds7

About (4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium

(4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium (PubChem CID 9279276) has the molecular formula C16H22ClN4O2S+ and a molecular weight of 369.90 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
PubChem CID9279276
Molecular FormulaC16H22ClN4O2S+
Molecular Weight369.90 g/mol
Exact Mass369.11
IUPAC Name(4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
SMILESCCOC(=O)Cc1nn(C[NH+](C)Cc2ccc(Cl)cc2)c(=S)n1C
InChIInChI=1S/C16H21ClN4O2S/c1-4-23-15(22)9-14-18-21(16(24)20(14)3)11-19(2)10-12-5-7-13(17)8-6-12/h5-8H,4,9-11H2,1-3H3/p+1
InChIKeyAITMMJCCFNFBRQ-UHFFFAOYSA-O
XLogP1.38
TPSA53.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 51.38
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

(4-bromophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 9279184
ethyl 2-[4-methyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate
CID 9279601
ethyl 2-[5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387371
[2-(diethylamino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 71820778
ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate
CID 14294107
ethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate
CID 25199191
ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate
CID 100799616
ethyl 2-(1-methyl-6-oxo-3-pyridinyl)acetate
CID 131699985
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611
5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid
CID 13341685
ethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate
CID 58011757

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium?
The IUPAC name of (4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium (CID 9279276) is (4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium.
What is the SMILES notation for (4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium?
The canonical SMILES for (4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium is CCOC(=O)Cc1nn(C[NH+](C)Cc2ccc(Cl)cc2)c(=S)n1C.
What is the InChIKey of (4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium?
The InChIKey is AITMMJCCFNFBRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21ClN4O2S/c1-4-23-15(22)9-14-18-21(16(24)20(14)3)11-19(2)10-12-5-7-13(17)8-6-12/h5-8H,4,9-11H2,1-3H3/p+1.
What are the key properties of (4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium?
(4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium has a molecular weight of 369.90 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium is sourced from PubChem (CID 9279276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).