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

C13H15IN4OS — CID 29404507

IUPACN-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)Nc1ccc(I)cc1
InChIInChI=1S/C13H15IN4OS/c1-2-3-11-16-17-13(20)18(11)8-12(19)15-10-6-4-9(14)5-7-10/h4-7H,2-3,8H2,1H3,(H,15,19)(H,17,20)
InChIKeySZFYFQYARBXZPQ-UHFFFAOYSA-N
MW402.26 g/mol
LogP3.14
Rot. Bonds5

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

N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 29404507) has the molecular formula C13H15IN4OS and a molecular weight of 402.26 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID29404507
Molecular FormulaC13H15IN4OS
Molecular Weight402.26 g/mol
Exact Mass402.00
IUPAC NameN-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)Nc1ccc(I)cc1
InChIInChI=1S/C13H15IN4OS/c1-2-3-11-16-17-13(20)18(11)8-12(19)15-10-6-4-9(14)5-7-10/h4-7H,2-3,8H2,1H3,(H,15,19)(H,17,20)
InChIKeySZFYFQYARBXZPQ-UHFFFAOYSA-N
XLogP3.14
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 29404507) is N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)Nc1ccc(I)cc1.
What is the InChIKey of N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is SZFYFQYARBXZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN4OS/c1-2-3-11-16-17-13(20)18(11)8-12(19)15-10-6-4-9(14)5-7-10/h4-7H,2-3,8H2,1H3,(H,15,19)(H,17,20).
What are the key properties of N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 402.26 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 29404507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).