N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C21H24N4OS — CID 46564504

IUPACN-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N4OS/c1-2-9-19-23-24-21(27)25(19)15-20(26)22-18(17-12-7-4-8-13-17)14-16-10-5-3-6-11-16/h3-8,10-13,18H,2,9,14-15H2,1H3,(H,22,26)(H,24,27)
InChIKeyJHUQOEIFUMQVRZ-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.99
Rot. Bonds8

About N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 46564504) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID46564504
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC NameN-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N4OS/c1-2-9-19-23-24-21(27)25(19)15-20(26)22-18(17-12-7-4-8-13-17)14-16-10-5-3-6-11-16/h3-8,10-13,18H,2,9,14-15H2,1H3,(H,22,26)(H,24,27)
InChIKeyJHUQOEIFUMQVRZ-UHFFFAOYSA-N
XLogP3.99
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 46564504) is N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is JHUQOEIFUMQVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-2-9-19-23-24-21(27)25(19)15-20(26)22-18(17-12-7-4-8-13-17)14-16-10-5-3-6-11-16/h3-8,10-13,18H,2,9,14-15H2,1H3,(H,22,26)(H,24,27).
What are the key properties of N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 380.52 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 46564504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).