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

C17H17N3OS — CID 8952543

IUPAC3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
SMILESc1ccc(OCCCSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H17N3OS/c1-3-8-14(9-4-1)16-18-17(20-19-16)22-13-7-12-21-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,18,19,20)
InChIKeyYLLTULMEGZHDAZ-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.03
Rot. Bonds7

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

3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole (PubChem CID 8952543) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
PubChem CID8952543
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
SMILESc1ccc(OCCCSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H17N3OS/c1-3-8-14(9-4-1)16-18-17(20-19-16)22-13-7-12-21-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,18,19,20)
InChIKeyYLLTULMEGZHDAZ-UHFFFAOYSA-N
XLogP4.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.03
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-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
CID 8951172
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
CID 7556320
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate
CID 8570389
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896445
5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole
CID 2748790
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896449
N-[2-(4-ethoxyphenoxy)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8848725
3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 39020131
5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole;dihydrate
CID 139081051
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole
CID 16544377
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 40566743

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole?
The IUPAC name of 3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole (CID 8952543) is 3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole is c1ccc(OCCCSc2n[nH]c(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole?
The InChIKey is YLLTULMEGZHDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-3-8-14(9-4-1)16-18-17(20-19-16)22-13-7-12-21-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,18,19,20).
What are the key properties of 3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole?
3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole has a molecular weight of 311.41 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 8952543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).