4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine

C27H22N4S — CID 35794664

IUPAC4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine
SMILESc1ccc(Cn2c(SC(c3ccccc3)c3ccccc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C27H22N4S/c1-4-10-21(11-5-1)20-31-26(24-16-18-28-19-17-24)29-30-27(31)32-25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,25H,20H2
InChIKeyJUPIMLXPNRMJRE-UHFFFAOYSA-N
MW434.57 g/mol
LogP6.27
Rot. Bonds7

About 4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine

4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine (PubChem CID 35794664) has the molecular formula C27H22N4S and a molecular weight of 434.57 g/mol. Its IUPAC name is 4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine.

Molecular Properties

Compound Name4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine
PubChem CID35794664
Molecular FormulaC27H22N4S
Molecular Weight434.57 g/mol
Exact Mass434.16
IUPAC Name4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine
SMILESc1ccc(Cn2c(SC(c3ccccc3)c3ccccc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C27H22N4S/c1-4-10-21(11-5-1)20-31-26(24-16-18-28-19-17-24)29-30-27(31)32-25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,25H,20H2
InChIKeyJUPIMLXPNRMJRE-UHFFFAOYSA-N
XLogP6.27
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988668
4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine
CID 55357059
3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole
CID 2432765
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 78606101
4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988725
methyl (2R)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 7988740
ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 52513239
3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 2218151
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
N-benzyl-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7988742

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine?
The IUPAC name of 4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine (CID 35794664) is 4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine.
What is the SMILES notation for 4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine?
The canonical SMILES for 4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine is c1ccc(Cn2c(SC(c3ccccc3)c3ccccc3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine?
The InChIKey is JUPIMLXPNRMJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4S/c1-4-10-21(11-5-1)20-31-26(24-16-18-28-19-17-24)29-30-27(31)32-25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,25H,20H2.
What are the key properties of 4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine?
4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine has a molecular weight of 434.57 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine is sourced from PubChem (CID 35794664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).