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

C14H18N4OS — CID 103722961

IUPAC2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
SMILESCc1cccc(CSCC(=O)NC(C)c2ncn[nH]2)c1
InChIInChI=1S/C14H18N4OS/c1-10-4-3-5-12(6-10)7-20-8-13(19)17-11(2)14-15-9-16-18-14/h3-6,9,11H,7-8H2,1-2H3,(H,17,19)(H,15,16,18)
InChIKeyYQANVWMWOLFIPO-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.22
Rot. Bonds6

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

2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide (PubChem CID 103722961) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
PubChem CID103722961
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
SMILESCc1cccc(CSCC(=O)NC(C)c2ncn[nH]2)c1
InChIInChI=1S/C14H18N4OS/c1-10-4-3-5-12(6-10)7-20-8-13(19)17-11(2)14-15-9-16-18-14/h3-6,9,11H,7-8H2,1-2H3,(H,17,19)(H,15,16,18)
InChIKeyYQANVWMWOLFIPO-UHFFFAOYSA-N
XLogP2.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103722948
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
N-[1-(3,4-dimethylphenyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 132651277
2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548279
2-[(3-methylphenyl)methylsulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 47289669
3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide
CID 86976228
N-(2-hydroxy-1-phenylethyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110931174
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 133217488
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
2-(2-methoxyethylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103725849
3-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 113246893
N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 55747871

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide (CID 103722961) is 2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide is Cc1cccc(CSCC(=O)NC(C)c2ncn[nH]2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The InChIKey is YQANVWMWOLFIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-10-4-3-5-12(6-10)7-20-8-13(19)17-11(2)14-15-9-16-18-14/h3-6,9,11H,7-8H2,1-2H3,(H,17,19)(H,15,16,18).
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide has a molecular weight of 290.39 g/mol, XLogP of 2.22, 6 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-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 103722961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).