2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

C22H24N4OS — CID 4883078

IUPAC2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
SMILESCc1nnc(SC(C)C(=O)NC2CCCc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C22H24N4OS/c1-15(21(27)23-20-14-8-10-17-9-6-7-13-19(17)20)28-22-25-24-16(2)26(22)18-11-4-3-5-12-18/h3-7,9,11-13,15,20H,8,10,14H2,1-2H3,(H,23,27)
InChIKeyXLKMGMWVDTVXEX-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.25
Rot. Bonds5

About 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide (PubChem CID 4883078) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide.

Molecular Properties

Compound Name2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
PubChem CID4883078
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
SMILESCc1nnc(SC(C)C(=O)NC2CCCc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C22H24N4OS/c1-15(21(27)23-20-14-8-10-17-9-6-7-13-19(17)20)28-22-25-24-16(2)26(22)18-11-4-3-5-12-18/h3-7,9,11-13,15,20H,8,10,14H2,1-2H3,(H,23,27)
InChIKeyXLKMGMWVDTVXEX-UHFFFAOYSA-N
XLogP4.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-{2-[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-methylcyclohexyl)urea
CID 134817254
3-[5-(2-Cyclohexylethyl)-4-Ethyl-1,2,4-Triazol-3-Yl]-N-Naphthalen-1-Yl-Propanamide
CID 118704903
N-(2-bromophenyl)-2-[[5-methyl-4-(4-methyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 10434734
N-(2-bromophenyl)-2-[[4-[4-(dimethylamino)-1-naphthyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073626
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
N-(2-iodophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073593
N-(2-bromophenyl)-2-[[5-methyl-4-(2-methyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073623
N-(2-bromophenyl)-2-[[4-(4-ethyl-1-naphthyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073624
N-(2-bromophenyl)-2-[[4-(2,5-dimethyl-1-naphthyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073628
N-(2-bromophenyl)-2-[[4-(2,8-dimethyl-1-naphthyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073629
N-(2-bromophenyl)-2-[[5-methyl-4-(2,3,5-trimethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073633
N-naphthalen-1-yl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2086407

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
The IUPAC name of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide (CID 4883078) is 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide.
What is the SMILES notation for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
The canonical SMILES for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide is Cc1nnc(SC(C)C(=O)NC2CCCc3ccccc32)n1-c1ccccc1.
What is the InChIKey of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
The InChIKey is XLKMGMWVDTVXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-15(21(27)23-20-14-8-10-17-9-6-7-13-19(17)20)28-22-25-24-16(2)26(22)18-11-4-3-5-12-18/h3-7,9,11-13,15,20H,8,10,14H2,1-2H3,(H,23,27).
What are the key properties of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide has a molecular weight of 392.53 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide is sourced from PubChem (CID 4883078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).