3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide

C21H19N5O2S — CID 78821919

IUPAC3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cccc3ncccc23)cc1
InChIInChI=1S/C21H19N5O2S/c1-28-15-9-7-14(8-10-15)20-24-25-21(29)26(20)13-11-19(27)23-18-6-2-5-17-16(18)4-3-12-22-17/h2-10,12H,11,13H2,1H3,(H,23,27)(H,25,29)
InChIKeyZEMSSRULGPDEAL-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.19
Rot. Bonds6

About 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide

3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide (PubChem CID 78821919) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide
PubChem CID78821919
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cccc3ncccc23)cc1
InChIInChI=1S/C21H19N5O2S/c1-28-15-9-7-14(8-10-15)20-24-25-21(29)26(20)13-11-19(27)23-18-6-2-5-17-16(18)4-3-12-22-17/h2-10,12H,11,13H2,1H3,(H,23,27)(H,25,29)
InChIKeyZEMSSRULGPDEAL-UHFFFAOYSA-N
XLogP4.19
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.19
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-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27228950
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide
CID 78838665
N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78838558
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)propanamide
CID 27259219
N-(2-hydroxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17414964
N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614554
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide
CID 35035254
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 35019090
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide
CID 60518372
N-cyclohexyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614526
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide
CID 38538413
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55858122

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide?
The IUPAC name of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide (CID 78821919) is 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cccc3ncccc23)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide?
The InChIKey is ZEMSSRULGPDEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-28-15-9-7-14(8-10-15)20-24-25-21(29)26(20)13-11-19(27)23-18-6-2-5-17-16(18)4-3-12-22-17/h2-10,12H,11,13H2,1H3,(H,23,27)(H,25,29).
What are the key properties of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide?
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide has a molecular weight of 405.48 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide is sourced from PubChem (CID 78821919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).