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

C18H17FN4O2S — CID 4062999

IUPACN-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FN4O2S/c1-25-15-8-2-12(3-9-15)10-17(24)20-11-16-21-22-18(26)23(16)14-6-4-13(19)5-7-14/h2-9H,10-11H2,1H3,(H,20,24)(H,22,26)
InChIKeyMAVOAEYTLRJZNF-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.94
Rot. Bonds6

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

N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 4062999) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
PubChem CID4062999
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC NameN-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FN4O2S/c1-25-15-8-2-12(3-9-15)10-17(24)20-11-16-21-22-18(26)23(16)14-6-4-13(19)5-7-14/h2-9H,10-11H2,1H3,(H,20,24)(H,22,26)
InChIKeyMAVOAEYTLRJZNF-UHFFFAOYSA-N
XLogP2.94
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide (CID 4062999) is N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is MAVOAEYTLRJZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c1-25-15-8-2-12(3-9-15)10-17(24)20-11-16-21-22-18(26)23(16)14-6-4-13(19)5-7-14/h2-9H,10-11H2,1H3,(H,20,24)(H,22,26).
What are the key properties of N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide?
N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 372.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4062999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).