4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine

C23H20N4S — CID 7988725

IUPAC4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESC(=C/c1ccccc1)\CSc1nnc(-c2ccncc2)n1Cc1ccccc1
InChIInChI=1S/C23H20N4S/c1-3-8-19(9-4-1)12-7-17-28-23-26-25-22(21-13-15-24-16-14-21)27(23)18-20-10-5-2-6-11-20/h1-16H,17-18H2/b12-7+
InChIKeyURCQLRLBNBHBDT-KPKJPENVSA-N
MW384.51 g/mol
LogP5.19
Rot. Bonds7

About 4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine

4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 7988725) has the molecular formula C23H20N4S and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
PubChem CID7988725
Molecular FormulaC23H20N4S
Molecular Weight384.51 g/mol
Exact Mass384.14
IUPAC Name4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESC(=C/c1ccccc1)\CSc1nnc(-c2ccncc2)n1Cc1ccccc1
InChIInChI=1S/C23H20N4S/c1-3-8-19(9-4-1)12-7-17-28-23-26-25-22(21-13-15-24-16-14-21)27(23)18-20-10-5-2-6-11-20/h1-16H,17-18H2/b12-7+
InChIKeyURCQLRLBNBHBDT-KPKJPENVSA-N
XLogP5.19
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine
CID 35794664
3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 2218151
4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 2048177
4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988668
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 3887915
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 3531495
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1155009
3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 4893758
N-benzyl-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7988742
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31099993
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 35794658

Frequently Asked Questions

What is the IUPAC name of 4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine (CID 7988725) is 4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine is C(=C/c1ccccc1)\CSc1nnc(-c2ccncc2)n1Cc1ccccc1.
What is the InChIKey of 4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is URCQLRLBNBHBDT-KPKJPENVSA-N. The full InChI is InChI=1S/C23H20N4S/c1-3-8-19(9-4-1)12-7-17-28-23-26-25-22(21-13-15-24-16-14-21)27(23)18-20-10-5-2-6-11-20/h1-16H,17-18H2/b12-7+.
What are the key properties of 4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 384.51 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 7988725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).