2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide

C14H18N4OS — CID 3142728

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc(C)n2C)cc1
InChIInChI=1S/C14H18N4OS/c1-9-5-7-12(8-6-9)15-13(19)10(2)20-14-17-16-11(3)18(14)4/h5-8,10H,1-4H3,(H,15,19)
InChIKeyABJDZWYWINDVTC-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.55
Rot. Bonds4

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 3142728) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
PubChem CID3142728
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc(C)n2C)cc1
InChIInChI=1S/C14H18N4OS/c1-9-5-7-12(8-6-9)15-13(19)10(2)20-14-17-16-11(3)18(14)4/h5-8,10H,1-4H3,(H,15,19)
InChIKeyABJDZWYWINDVTC-UHFFFAOYSA-N
XLogP2.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide (CID 3142728) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2C)cc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The InChIKey is ABJDZWYWINDVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-9-5-7-12(8-6-9)15-13(19)10(2)20-14-17-16-11(3)18(14)4/h5-8,10H,1-4H3,(H,15,19).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 290.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 3142728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).