3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide

C18H22N6O2S2 — CID 30587937

IUPAC3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCc1nnc(NC(=O)CCn2c(-c3ccc(OCC)cc3)n[nH]c2=S)s1
InChIInChI=1S/C18H22N6O2S2/c1-3-5-15-20-22-17(28-15)19-14(25)10-11-24-16(21-23-18(24)27)12-6-8-13(9-7-12)26-4-2/h6-9H,3-5,10-11H2,1-2H3,(H,23,27)(H,19,22,25)
InChIKeyJWUAXOQYQSQEJI-UHFFFAOYSA-N
MW418.55 g/mol
LogP3.84
Rot. Bonds9

About 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 30587937) has the molecular formula C18H22N6O2S2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID30587937
Molecular FormulaC18H22N6O2S2
Molecular Weight418.55 g/mol
Exact Mass418.12
IUPAC Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCc1nnc(NC(=O)CCn2c(-c3ccc(OCC)cc3)n[nH]c2=S)s1
InChIInChI=1S/C18H22N6O2S2/c1-3-5-15-20-22-17(28-15)19-14(25)10-11-24-16(21-23-18(24)27)12-6-8-13(9-7-12)26-4-2/h6-9H,3-5,10-11H2,1-2H3,(H,23,27)(H,19,22,25)
InChIKeyJWUAXOQYQSQEJI-UHFFFAOYSA-N
XLogP3.84
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 30754841
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
CID 30789698
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-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 30295529
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide
CID 46668027
N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27228950
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]propanamide
CID 55958566
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 42151809
4-ethoxy-N-[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzamide
CID 34110789
N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide
CID 55454898
N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55547900

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide (CID 30587937) is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide is CCCc1nnc(NC(=O)CCn2c(-c3ccc(OCC)cc3)n[nH]c2=S)s1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is JWUAXOQYQSQEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S2/c1-3-5-15-20-22-17(28-15)19-14(25)10-11-24-16(21-23-18(24)27)12-6-8-13(9-7-12)26-4-2/h6-9H,3-5,10-11H2,1-2H3,(H,23,27)(H,19,22,25).
What are the key properties of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide?
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 418.55 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 30587937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).