2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide

C20H22N4OS — CID 18132336

IUPAC2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1ccc(CSCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1
InChIInChI=1S/C20H22N4OS/c1-16-2-4-19(5-3-16)12-26-13-20(25)22-10-17-6-8-18(9-7-17)11-24-15-21-14-23-24/h2-9,14-15H,10-13H2,1H3,(H,22,25)
InChIKeyNBHXVMAKRIBOBB-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.18
Rot. Bonds8

About 2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide

2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 18132336) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID18132336
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1ccc(CSCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1
InChIInChI=1S/C20H22N4OS/c1-16-2-4-19(5-3-16)12-26-13-20(25)22-10-17-6-8-18(9-7-17)11-24-15-21-14-23-24/h2-9,14-15H,10-13H2,1H3,(H,22,25)
InChIKeyNBHXVMAKRIBOBB-UHFFFAOYSA-N
XLogP3.18
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide (CID 18132336) is 2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide is Cc1ccc(CSCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is NBHXVMAKRIBOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-16-2-4-19(5-3-16)12-26-13-20(25)22-10-17-6-8-18(9-7-17)11-24-15-21-14-23-24/h2-9,14-15H,10-13H2,1H3,(H,22,25).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?
2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 366.49 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 18132336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).