N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C21H32N4OS — CID 36922439

IUPACN-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCCCCCCC(C)C)c1
InChIInChI=1S/C21H32N4OS/c1-16(2)9-6-4-5-7-13-22-19(26)12-14-25-20(23-24-21(25)27)18-11-8-10-17(3)15-18/h8,10-11,15-16H,4-7,9,12-14H2,1-3H3,(H,22,26)(H,24,27)
InChIKeyGNZVJWNPNDVGID-UHFFFAOYSA-N
MW388.58 g/mol
LogP5.03
Rot. Bonds11

About N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 36922439) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID36922439
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC NameN-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCCCCCCC(C)C)c1
InChIInChI=1S/C21H32N4OS/c1-16(2)9-6-4-5-7-13-22-19(26)12-14-25-20(23-24-21(25)27)18-11-8-10-17(3)15-18/h8,10-11,15-16H,4-7,9,12-14H2,1-3H3,(H,22,26)(H,24,27)
InChIKeyGNZVJWNPNDVGID-UHFFFAOYSA-N
XLogP5.03
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 36922439) is N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCCCCCCC(C)C)c1.
What is the InChIKey of N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is GNZVJWNPNDVGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-16(2)9-6-4-5-7-13-22-19(26)12-14-25-20(23-24-21(25)27)18-11-8-10-17(3)15-18/h8,10-11,15-16H,4-7,9,12-14H2,1-3H3,(H,22,26)(H,24,27).
What are the key properties of N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 388.58 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 36922439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).