2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide

C15H20N4OS — CID 64548279

IUPAC2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESCc1cccc(CSCC(=O)NCCCc2ncn[nH]2)c1
InChIInChI=1S/C15H20N4OS/c1-12-4-2-5-13(8-12)9-21-10-15(20)16-7-3-6-14-17-11-18-19-14/h2,4-5,8,11H,3,6-7,9-10H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyHAOHESQIJKGOQJ-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.10
Rot. Bonds8

About 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide

2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (PubChem CID 64548279) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
PubChem CID64548279
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESCc1cccc(CSCC(=O)NCCCc2ncn[nH]2)c1
InChIInChI=1S/C15H20N4OS/c1-12-4-2-5-13(8-12)9-21-10-15(20)16-7-3-6-14-17-11-18-19-14/h2,4-5,8,11H,3,6-7,9-10H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyHAOHESQIJKGOQJ-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64519144
N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103722961
2-[(4-methylphenyl)methylsulfanyl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54884995
2-(2,6-dimethylphenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64547070
(2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid
CID 167866436
2-[(3-methylphenyl)methylsulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 47289669
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 115664013
2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 86929058
(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107834203
2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 80538249

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (CID 64548279) is 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is Cc1cccc(CSCC(=O)NCCCc2ncn[nH]2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The InChIKey is HAOHESQIJKGOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-12-4-2-5-13(8-12)9-21-10-15(20)16-7-3-6-14-17-11-18-19-14/h2,4-5,8,11H,3,6-7,9-10H2,1H3,(H,16,20)(H,17,18,19).
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide has a molecular weight of 304.42 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is sourced from PubChem (CID 64548279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).