N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide

C15H20N4OS — CID 661354

IUPACN-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide
SMILESCCCCSc1nnc(-c2ccc(NC(C)=O)cc2)n1C
InChIInChI=1S/C15H20N4OS/c1-4-5-10-21-15-18-17-14(19(15)3)12-6-8-13(9-7-12)16-11(2)20/h6-9H,4-5,10H2,1-3H3,(H,16,20)
InChIKeyNCNJIZKIRPEVEH-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.33
Rot. Bonds6

About N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide

N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide (PubChem CID 661354) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide
PubChem CID661354
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC NameN-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide
SMILESCCCCSc1nnc(-c2ccc(NC(C)=O)cc2)n1C
InChIInChI=1S/C15H20N4OS/c1-4-5-10-21-15-18-17-14(19(15)3)12-6-8-13(9-7-12)16-11(2)20/h6-9H,4-5,10H2,1-3H3,(H,16,20)
InChIKeyNCNJIZKIRPEVEH-UHFFFAOYSA-N
XLogP3.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide?
The IUPAC name of N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide (CID 661354) is N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide is CCCCSc1nnc(-c2ccc(NC(C)=O)cc2)n1C.
What is the InChIKey of N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide?
The InChIKey is NCNJIZKIRPEVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-4-5-10-21-15-18-17-14(19(15)3)12-6-8-13(9-7-12)16-11(2)20/h6-9H,4-5,10H2,1-3H3,(H,16,20).
What are the key properties of N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide?
N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide has a molecular weight of 304.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide is sourced from PubChem (CID 661354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).