4-[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine

C22H20N4S — CID 1162649

IUPAC4-[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine
SMILESc1ccc(CCn2c(SCc3ccccc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H20N4S/c1-3-7-18(8-4-1)13-16-26-21(20-11-14-23-15-12-20)24-25-22(26)27-17-19-9-5-2-6-10-19/h1-12,14-15H,13,16-17H2
InChIKeyWTWRQVIWNXIWBO-UHFFFAOYSA-N
MW372.50 g/mol
LogP4.88
Rot. Bonds7

About 4-[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine

4-[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 1162649) has the molecular formula C22H20N4S and a molecular weight of 372.50 g/mol. Its IUPAC name is 4-[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID1162649
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
IUPAC Name4-[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine
SMILESc1ccc(CCn2c(SCc3ccccc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H20N4S/c1-3-7-18(8-4-1)13-16-26-21(20-11-14-23-15-12-20)24-25-22(26)27-17-19-9-5-2-6-10-19/h1-12,14-15H,13,16-17H2
InChIKeyWTWRQVIWNXIWBO-UHFFFAOYSA-N
XLogP4.88
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine (CID 1162649) is 4-[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine is c1ccc(CCn2c(SCc3ccccc3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is WTWRQVIWNXIWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S/c1-3-7-18(8-4-1)13-16-26-21(20-11-14-23-15-12-20)24-25-22(26)27-17-19-9-5-2-6-10-19/h1-12,14-15H,13,16-17H2.
What are the key properties of 4-[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine?
4-[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 372.50 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 1162649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).