N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H18N4OS — CID 3344345

IUPACN-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1C
InChIInChI=1S/C18H18N4OS/c1-13-8-9-15(10-14(13)2)20-17(23)11-24-18-19-12-22(21-18)16-6-4-3-5-7-16/h3-10,12H,11H2,1-2H3,(H,20,23)
InChIKeyCWBPXDVAGWTBGR-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.61
Rot. Bonds5

About N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3344345) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3344345
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1C
InChIInChI=1S/C18H18N4OS/c1-13-8-9-15(10-14(13)2)20-17(23)11-24-18-19-12-22(21-18)16-6-4-3-5-7-16/h3-10,12H,11H2,1-2H3,(H,20,23)
InChIKeyCWBPXDVAGWTBGR-UHFFFAOYSA-N
XLogP3.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3344345) is N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is CWBPXDVAGWTBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-13-8-9-15(10-14(13)2)20-17(23)11-24-18-19-12-22(21-18)16-6-4-3-5-7-16/h3-10,12H,11H2,1-2H3,(H,20,23).
What are the key properties of N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 338.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3344345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).