2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide

C18H22N4OS — CID 8649786

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CNC(=O)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C18H22N4OS/c1-12-4-2-3-5-14(12)10-19-16(23)11-24-18-21-20-17(13-6-7-13)22(18)15-8-9-15/h2-5,13,15H,6-11H2,1H3,(H,19,23)
InChIKeyINOIVPRQKYDUJF-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.21
Rot. Bonds7

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 8649786) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
PubChem CID8649786
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CNC(=O)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C18H22N4OS/c1-12-4-2-3-5-14(12)10-19-16(23)11-24-18-21-20-17(13-6-7-13)22(18)15-8-9-15/h2-5,13,15H,6-11H2,1H3,(H,19,23)
InChIKeyINOIVPRQKYDUJF-UHFFFAOYSA-N
XLogP3.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide (CID 8649786) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide is Cc1ccccc1CNC(=O)CSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is INOIVPRQKYDUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-12-4-2-3-5-14(12)10-19-16(23)11-24-18-21-20-17(13-6-7-13)22(18)15-8-9-15/h2-5,13,15H,6-11H2,1H3,(H,19,23).
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 342.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 8649786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).