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

C13H16N4OS — CID 9290117

IUPACN-[2-(2-methylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCc1ccccc1CCNC(=O)CSc1ncn[nH]1
InChIInChI=1S/C13H16N4OS/c1-10-4-2-3-5-11(10)6-7-14-12(18)8-19-13-15-9-16-17-13/h2-5,9H,6-8H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyYWCBNDGAYXEDFL-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.56
Rot. Bonds6

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

N-[2-(2-methylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 9290117) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID9290117
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-[2-(2-methylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCc1ccccc1CCNC(=O)CSc1ncn[nH]1
InChIInChI=1S/C13H16N4OS/c1-10-4-2-3-5-11(10)6-7-14-12(18)8-19-13-15-9-16-17-13/h2-5,9H,6-8H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyYWCBNDGAYXEDFL-UHFFFAOYSA-N
XLogP1.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methylphenyl)carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 162284145
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 55532408
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 18201276
N-[2-(2-methylphenyl)ethyl]-2-(1-phenylethylsulfanyl)acetamide
CID 78851393
N-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 3776014
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 704548
N-(2,6-dimethylphenyl)-2-[methyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetamide
CID 9290027
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 34793854
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8885151
N-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712248
2-(ethylamino)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 78912717
N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 575336

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[2-(2-methylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 9290117) is N-[2-(2-methylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(2-methylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-(2-methylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is Cc1ccccc1CCNC(=O)CSc1ncn[nH]1.
What is the InChIKey of N-[2-(2-methylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is YWCBNDGAYXEDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-10-4-2-3-5-11(10)6-7-14-12(18)8-19-13-15-9-16-17-13/h2-5,9H,6-8H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of N-[2-(2-methylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[2-(2-methylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 276.37 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 9290117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).