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

C25H23N5S — CID 142471662

IUPAC3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-naphthalen-1-yl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3cccc4ccccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C25H23N5S/c1-2-8-19(9-3-1)17-31-25-29-28-24(30(25)15-7-12-21-16-26-18-27-21)23-14-6-11-20-10-4-5-13-22(20)23/h1-6,8-11,13-14,16,18H,7,12,15,17H2,(H,26,27)
InChIKeyHYXVRYZBTNWZNV-UHFFFAOYSA-N
MW425.56 g/mol
LogP5.75
Rot. Bonds8

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

3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-naphthalen-1-yl-1,2,4-triazole (PubChem CID 142471662) has the molecular formula C25H23N5S and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-naphthalen-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-naphthalen-1-yl-1,2,4-triazole
PubChem CID142471662
Molecular FormulaC25H23N5S
Molecular Weight425.56 g/mol
Exact Mass425.17
IUPAC Name3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-naphthalen-1-yl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3cccc4ccccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C25H23N5S/c1-2-8-19(9-3-1)17-31-25-29-28-24(30(25)15-7-12-21-16-26-18-27-21)23-14-6-11-20-10-4-5-13-22(20)23/h1-6,8-11,13-14,16,18H,7,12,15,17H2,(H,26,27)
InChIKeyHYXVRYZBTNWZNV-UHFFFAOYSA-N
XLogP5.75
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-naphthalen-1-yl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-naphthalen-1-yl-1,2,4-triazole (CID 142471662) is 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-naphthalen-1-yl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-naphthalen-1-yl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-naphthalen-1-yl-1,2,4-triazole is c1ccc(CSc2nnc(-c3cccc4ccccc34)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-naphthalen-1-yl-1,2,4-triazole?
The InChIKey is HYXVRYZBTNWZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5S/c1-2-8-19(9-3-1)17-31-25-29-28-24(30(25)15-7-12-21-16-26-18-27-21)23-14-6-11-20-10-4-5-13-22(20)23/h1-6,8-11,13-14,16,18H,7,12,15,17H2,(H,26,27).
What are the key properties of 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-naphthalen-1-yl-1,2,4-triazole?
3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-naphthalen-1-yl-1,2,4-triazole has a molecular weight of 425.56 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-naphthalen-1-yl-1,2,4-triazole is sourced from PubChem (CID 142471662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).