5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole

C18H19N3OS — CID 8951172

IUPAC5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
SMILESCc1ccc(-c2nc(SCCCOc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H19N3OS/c1-14-8-10-15(11-9-14)17-19-18(21-20-17)23-13-5-12-22-16-6-3-2-4-7-16/h2-4,6-11H,5,12-13H2,1H3,(H,19,20,21)
InChIKeyUHKAIIHVTDTGQO-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.34
Rot. Bonds7

About 5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole

5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole (PubChem CID 8951172) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
PubChem CID8951172
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
SMILESCc1ccc(-c2nc(SCCCOc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H19N3OS/c1-14-8-10-15(11-9-14)17-19-18(21-20-17)23-13-5-12-22-16-6-3-2-4-7-16/h2-4,6-11H,5,12-13H2,1H3,(H,19,20,21)
InChIKeyUHKAIIHVTDTGQO-UHFFFAOYSA-N
XLogP4.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 8952543
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
CID 7556320
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 40566743
1-methyl-4-(3-phenoxypropylsulfanyl)benzene
CID 101473758
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896445
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896449
3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 39020131
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole
CID 16544377
N,N-diethyl-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 7818217
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 5030402
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole (CID 8951172) is 5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole is Cc1ccc(-c2nc(SCCCOc3ccccc3)n[nH]2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is UHKAIIHVTDTGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-14-8-10-15(11-9-14)17-19-18(21-20-17)23-13-5-12-22-16-6-3-2-4-7-16/h2-4,6-11H,5,12-13H2,1H3,(H,19,20,21).
What are the key properties of 5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole?
5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 325.44 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 8951172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).