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

C25H31N5O3S — CID 43057575

IUPAC3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCC(c2ccccc2)N2CCOCC2)cc1
InChIInChI=1S/C25H31N5O3S/c1-2-33-21-10-8-20(9-11-21)24-27-28-25(34)30(24)13-12-23(31)26-18-22(19-6-4-3-5-7-19)29-14-16-32-17-15-29/h3-11,22H,2,12-18H2,1H3,(H,26,31)(H,28,34)
InChIKeyDFPHKCRRLLLNTC-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.59
Rot. Bonds10

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

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)propanamide (PubChem CID 43057575) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)propanamide
PubChem CID43057575
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCC(c2ccccc2)N2CCOCC2)cc1
InChIInChI=1S/C25H31N5O3S/c1-2-33-21-10-8-20(9-11-21)24-27-28-25(34)30(24)13-12-23(31)26-18-22(19-6-4-3-5-7-19)29-14-16-32-17-15-29/h3-11,22H,2,12-18H2,1H3,(H,26,31)(H,28,34)
InChIKeyDFPHKCRRLLLNTC-UHFFFAOYSA-N
XLogP3.59
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)propanamide?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)propanamide (CID 43057575) is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)propanamide.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)propanamide?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)propanamide is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCC(c2ccccc2)N2CCOCC2)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)propanamide?
The InChIKey is DFPHKCRRLLLNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-2-33-21-10-8-20(9-11-21)24-27-28-25(34)30(24)13-12-23(31)26-18-22(19-6-4-3-5-7-19)29-14-16-32-17-15-29/h3-11,22H,2,12-18H2,1H3,(H,26,31)(H,28,34).
What are the key properties of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)propanamide?
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)propanamide has a molecular weight of 481.62 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-morpholin-4-yl-2-phenylethyl)propanamide is sourced from PubChem (CID 43057575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).