4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole

C25H25N3OS — CID 4244994

IUPAC4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
SMILESCCOc1ccc(-n2c(SCCCc3ccccc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C25H25N3OS/c1-2-29-23-17-15-22(16-18-23)28-24(21-13-7-4-8-14-21)26-27-25(28)30-19-9-12-20-10-5-3-6-11-20/h3-8,10-11,13-18H,2,9,12,19H2,1H3
InChIKeyDTEFGVTXXVZNSU-UHFFFAOYSA-N
MW415.56 g/mol
LogP6.06
Rot. Bonds9

About 4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole

4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole (PubChem CID 4244994) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
PubChem CID4244994
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
SMILESCCOc1ccc(-n2c(SCCCc3ccccc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C25H25N3OS/c1-2-29-23-17-15-22(16-18-23)28-24(21-13-7-4-8-14-21)26-27-25(28)30-19-9-12-20-10-5-3-6-11-20/h3-8,10-11,13-18H,2,9,12,19H2,1H3
InChIKeyDTEFGVTXXVZNSU-UHFFFAOYSA-N
XLogP6.06
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 4014314
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazole
CID 5004145
3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 7169015
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 40559953
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2518552
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 2105611
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole
CID 126102353
3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78762972
3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7857006
4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 2084517
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole (CID 4244994) is 4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole is CCOc1ccc(-n2c(SCCCc3ccccc3)nnc2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole?
The InChIKey is DTEFGVTXXVZNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-2-29-23-17-15-22(16-18-23)28-24(21-13-7-4-8-14-21)26-27-25(28)30-19-9-12-20-10-5-3-6-11-20/h3-8,10-11,13-18H,2,9,12,19H2,1H3.
What are the key properties of 4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole?
4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole has a molecular weight of 415.56 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 4244994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).