3-benzyl-5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole

C22H23N5S — CID 142471947

IUPAC3-benzyl-5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole
SMILESc1ccc(CSc2nnc(Cc3ccccc3)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C22H23N5S/c1-3-8-18(9-4-1)14-21-25-26-22(28-16-19-10-5-2-6-11-19)27(21)13-7-12-20-15-23-17-24-20/h1-6,8-11,15,17H,7,12-14,16H2,(H,23,24)
InChIKeyUUHUEWYWPKZLBJ-UHFFFAOYSA-N
MW389.53 g/mol
LogP4.52
Rot. Bonds9

About 3-benzyl-5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole

3-benzyl-5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole (PubChem CID 142471947) has the molecular formula C22H23N5S and a molecular weight of 389.53 g/mol. Its IUPAC name is 3-benzyl-5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole
PubChem CID142471947
Molecular FormulaC22H23N5S
Molecular Weight389.53 g/mol
Exact Mass389.17
IUPAC Name3-benzyl-5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole
SMILESc1ccc(CSc2nnc(Cc3ccccc3)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C22H23N5S/c1-3-8-18(9-4-1)14-21-25-26-22(28-16-19-10-5-2-6-11-19)27(21)13-7-12-20-15-23-17-24-20/h1-6,8-11,15,17H,7,12-14,16H2,(H,23,24)
InChIKeyUUHUEWYWPKZLBJ-UHFFFAOYSA-N
XLogP4.52
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole?
The IUPAC name of 3-benzyl-5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole (CID 142471947) is 3-benzyl-5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole?
The canonical SMILES for 3-benzyl-5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole is c1ccc(CSc2nnc(Cc3ccccc3)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of 3-benzyl-5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole?
The InChIKey is UUHUEWYWPKZLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5S/c1-3-8-18(9-4-1)14-21-25-26-22(28-16-19-10-5-2-6-11-19)27(21)13-7-12-20-15-23-17-24-20/h1-6,8-11,15,17H,7,12-14,16H2,(H,23,24).
What are the key properties of 3-benzyl-5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole?
3-benzyl-5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole has a molecular weight of 389.53 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole is sourced from PubChem (CID 142471947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).