2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

C19H22N4O2S2 — CID 19721535

IUPAC2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCCc1c(-c2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)csc1C
InChIInChI=1S/C19H22N4O2S2/c1-5-15-12(2)26-10-16(15)18-21-22-19(23(18)3)27-11-17(24)20-13-7-6-8-14(9-13)25-4/h6-10H,5,11H2,1-4H3,(H,20,24)
InChIKeyCKKIGWMDRAOXQJ-UHFFFAOYSA-N
MW402.55 g/mol
LogP4.15
Rot. Bonds7

About 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 19721535) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID19721535
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCCc1c(-c2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)csc1C
InChIInChI=1S/C19H22N4O2S2/c1-5-15-12(2)26-10-16(15)18-21-22-19(23(18)3)27-11-17(24)20-13-7-6-8-14(9-13)25-4/h6-10H,5,11H2,1-4H3,(H,20,24)
InChIKeyCKKIGWMDRAOXQJ-UHFFFAOYSA-N
XLogP4.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19721536
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 19721534
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19721531
N-(4-acetylphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721550
N-(3-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153812
N-(2-chlorophenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721515
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2045904
N-(5-chloro-2-pyridinyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721582
N-(3-acetylphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500681
2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19721649
N-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7869690
N-(3-chlorophenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17263845

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 19721535) is 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is CCc1c(-c2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)csc1C.
What is the InChIKey of 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is CKKIGWMDRAOXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-5-15-12(2)26-10-16(15)18-21-22-19(23(18)3)27-11-17(24)20-13-7-6-8-14(9-13)25-4/h6-10H,5,11H2,1-4H3,(H,20,24).
What are the key properties of 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 402.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 19721535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).