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

C24H30N4OS — CID 126218009

IUPACN-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nnc(CCc3ccccc3)n2CC(C)C)cc1
InChIInChI=1S/C24H30N4OS/c1-18(2)16-28-22(14-13-20-7-5-4-6-8-20)26-27-24(28)30-17-23(29)25-15-21-11-9-19(3)10-12-21/h4-12,18H,13-17H2,1-3H3,(H,25,29)
InChIKeyOHIVJCOUXUXTSJ-UHFFFAOYSA-N
MW422.60 g/mol
LogP4.44
Rot. Bonds10

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

N-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126218009) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126218009
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC NameN-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nnc(CCc3ccccc3)n2CC(C)C)cc1
InChIInChI=1S/C24H30N4OS/c1-18(2)16-28-22(14-13-20-7-5-4-6-8-20)26-27-24(28)30-17-23(29)25-15-21-11-9-19(3)10-12-21/h4-12,18H,13-17H2,1-3H3,(H,25,29)
InChIKeyOHIVJCOUXUXTSJ-UHFFFAOYSA-N
XLogP4.44
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 126205131
3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963720
N-benzyl-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2578085
N-benzyl-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1307316
3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 24572128
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16515405
N-benzyl-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730313
N-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855198
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 63313409
3-(4-methylphenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 26362324
N-[2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 8964139
N-benzyl-2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1316230

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126218009) is N-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(CNC(=O)CSc2nnc(CCc3ccccc3)n2CC(C)C)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OHIVJCOUXUXTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-18(2)16-28-22(14-13-20-7-5-4-6-8-20)26-27-24(28)30-17-23(29)25-15-21-11-9-19(3)10-12-21/h4-12,18H,13-17H2,1-3H3,(H,25,29).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 422.60 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126218009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).