(4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

C27H20N4O2S — CID 16552042

IUPAC(4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H20N4O2S/c32-25(33-24-15-13-21(14-16-24)20-8-3-1-4-9-20)19-34-27-30-29-26(22-10-7-17-28-18-22)31(27)23-11-5-2-6-12-23/h1-18H,19H2
InChIKeyBDXSJHHBOPRHBO-UHFFFAOYSA-N
MW464.55 g/mol
LogP5.69
Rot. Bonds7

About (4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

(4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 16552042) has the molecular formula C27H20N4O2S and a molecular weight of 464.55 g/mol. Its IUPAC name is (4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name(4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID16552042
Molecular FormulaC27H20N4O2S
Molecular Weight464.55 g/mol
Exact Mass464.13
IUPAC Name(4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H20N4O2S/c32-25(33-24-15-13-21(14-16-24)20-8-3-1-4-9-20)19-34-27-30-29-26(22-10-7-17-28-18-22)31(27)23-11-5-2-6-12-23/h1-18H,19H2
InChIKeyBDXSJHHBOPRHBO-UHFFFAOYSA-N
XLogP5.69
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate with MolForge

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Related Compounds

(4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 16546253
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865031
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2999569
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5095561
(1S)-1-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 25347181
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637142
N,N-diethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071807
cyclohexyl 2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1150178
N-(naphthalen-1-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112816203
methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1431748
N-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24685208
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394369

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of (4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 16552042) is (4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for (4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for (4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is BDXSJHHBOPRHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2S/c32-25(33-24-15-13-21(14-16-24)20-8-3-1-4-9-20)19-34-27-30-29-26(22-10-7-17-28-18-22)31(27)23-11-5-2-6-12-23/h1-18H,19H2.
What are the key properties of (4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
(4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 464.55 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 16552042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).