2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide

C18H19N5O2S — CID 24538062

IUPAC2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cc(C)ccn2)cc1
InChIInChI=1S/C18H19N5O2S/c1-3-25-14-6-4-13(5-7-14)17-21-22-18(26)23(17)11-16(24)20-15-10-12(2)8-9-19-15/h4-10H,3,11H2,1-2H3,(H,22,26)(H,19,20,24)
InChIKeyYUPNIGNKEHKQEG-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.35
Rot. Bonds6

About 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide

2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide (PubChem CID 24538062) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide
PubChem CID24538062
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cc(C)ccn2)cc1
InChIInChI=1S/C18H19N5O2S/c1-3-25-14-6-4-13(5-7-14)17-21-22-18(26)23(17)11-16(24)20-15-10-12(2)8-9-19-15/h4-10H,3,11H2,1-2H3,(H,22,26)(H,19,20,24)
InChIKeyYUPNIGNKEHKQEG-UHFFFAOYSA-N
XLogP3.35
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46674384
N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42005355
2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 24538455
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 30859793
N-[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]-2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24569842
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
CID 30789698
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]acetamide
CID 46592766
N-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 24668487
N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55635556
N-butan-2-yl-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46521690
N-(2-methylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27167200
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide
CID 35035254

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide (CID 24538062) is 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide is CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cc(C)ccn2)cc1.
What is the InChIKey of 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide?
The InChIKey is YUPNIGNKEHKQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-3-25-14-6-4-13(5-7-14)17-21-22-18(26)23(17)11-16(24)20-15-10-12(2)8-9-19-15/h4-10H,3,11H2,1-2H3,(H,22,26)(H,19,20,24).
What are the key properties of 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide?
2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide has a molecular weight of 369.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 24538062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).