N-benzyl-2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C15H20N4OS — CID 3533358

IUPACN-benzyl-2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCc1nc(SCC(=O)NCc2ccccc2)n[nH]1
InChIInChI=1S/C15H20N4OS/c1-2-3-9-13-17-15(19-18-13)21-11-14(20)16-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyKGEBYWKQWATSBT-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.56
Rot. Bonds8

About N-benzyl-2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-benzyl-2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3533358) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is N-benzyl-2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3533358
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC NameN-benzyl-2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCc1nc(SCC(=O)NCc2ccccc2)n[nH]1
InChIInChI=1S/C15H20N4OS/c1-2-3-9-13-17-15(19-18-13)21-11-14(20)16-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyKGEBYWKQWATSBT-UHFFFAOYSA-N
XLogP2.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3533358) is N-benzyl-2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCCc1nc(SCC(=O)NCc2ccccc2)n[nH]1.
What is the InChIKey of N-benzyl-2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KGEBYWKQWATSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-2-3-9-13-17-15(19-18-13)21-11-14(20)16-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,16,20)(H,17,18,19).
What are the key properties of N-benzyl-2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-benzyl-2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 304.42 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3533358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).