2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide

C24H28N4OS — CID 60575500

IUPAC2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
SMILESCCCN(C(=O)Cn1c(-c2cccc(C)c2)n[nH]c1=S)C1CCc2ccccc2C1
InChIInChI=1S/C24H28N4OS/c1-3-13-27(21-12-11-18-8-4-5-9-19(18)15-21)22(29)16-28-23(25-26-24(28)30)20-10-6-7-17(2)14-20/h4-10,14,21H,3,11-13,15-16H2,1-2H3,(H,26,30)
InChIKeyXKFMLOSCRSJQMT-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.71
Rot. Bonds6

About 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide (PubChem CID 60575500) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
PubChem CID60575500
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
SMILESCCCN(C(=O)Cn1c(-c2cccc(C)c2)n[nH]c1=S)C1CCc2ccccc2C1
InChIInChI=1S/C24H28N4OS/c1-3-13-27(21-12-11-18-8-4-5-9-19(18)15-21)22(29)16-28-23(25-26-24(28)30)20-10-6-7-17(2)14-20/h4-10,14,21H,3,11-13,15-16H2,1-2H3,(H,26,30)
InChIKeyXKFMLOSCRSJQMT-UHFFFAOYSA-N
XLogP4.71
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide?
The IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide (CID 60575500) is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide.
What is the SMILES notation for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide?
The canonical SMILES for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide is CCCN(C(=O)Cn1c(-c2cccc(C)c2)n[nH]c1=S)C1CCc2ccccc2C1.
What is the InChIKey of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide?
The InChIKey is XKFMLOSCRSJQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-3-13-27(21-12-11-18-8-4-5-9-19(18)15-21)22(29)16-28-23(25-26-24(28)30)20-10-6-7-17(2)14-20/h4-10,14,21H,3,11-13,15-16H2,1-2H3,(H,26,30).
What are the key properties of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide?
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide has a molecular weight of 420.58 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide is sourced from PubChem (CID 60575500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).