N-(3,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H14N4OS — CID 1086719

IUPACN-(3,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ncn[nH]2)cc1C
InChIInChI=1S/C12H14N4OS/c1-8-3-4-10(5-9(8)2)15-11(17)6-18-12-13-7-14-16-12/h3-5,7H,6H2,1-2H3,(H,15,17)(H,13,14,16)
InChIKeyNWYYUSCWNWEADA-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.15
Rot. Bonds4

About N-(3,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(3,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 1086719) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID1086719
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC NameN-(3,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ncn[nH]2)cc1C
InChIInChI=1S/C12H14N4OS/c1-8-3-4-10(5-9(8)2)15-11(17)6-18-12-13-7-14-16-12/h3-5,7H,6H2,1-2H3,(H,15,17)(H,13,14,16)
InChIKeyNWYYUSCWNWEADA-UHFFFAOYSA-N
XLogP2.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 1086719) is N-(3,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is Cc1ccc(NC(=O)CSc2ncn[nH]2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is NWYYUSCWNWEADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-8-3-4-10(5-9(8)2)15-11(17)6-18-12-13-7-14-16-12/h3-5,7H,6H2,1-2H3,(H,15,17)(H,13,14,16).
What are the key properties of N-(3,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(3,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 262.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 1086719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).