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

C23H25N5S — CID 142471798

IUPAC3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-(2-phenylethyl)-1,2,4-triazole
SMILESc1ccc(CCc2nnc(SCc3ccccc3)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C23H25N5S/c1-3-8-19(9-4-1)13-14-22-26-27-23(29-17-20-10-5-2-6-11-20)28(22)15-7-12-21-16-24-18-25-21/h1-6,8-11,16,18H,7,12-15,17H2,(H,24,25)
InChIKeyOQDDPMHMLKHIQP-UHFFFAOYSA-N
MW403.56 g/mol
LogP4.71
Rot. Bonds10

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

3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-(2-phenylethyl)-1,2,4-triazole (PubChem CID 142471798) has the molecular formula C23H25N5S and a molecular weight of 403.56 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-(2-phenylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-(2-phenylethyl)-1,2,4-triazole
PubChem CID142471798
Molecular FormulaC23H25N5S
Molecular Weight403.56 g/mol
Exact Mass403.18
IUPAC Name3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-(2-phenylethyl)-1,2,4-triazole
SMILESc1ccc(CCc2nnc(SCc3ccccc3)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C23H25N5S/c1-3-8-19(9-4-1)13-14-22-26-27-23(29-17-20-10-5-2-6-11-20)28(22)15-7-12-21-16-24-18-25-21/h1-6,8-11,16,18H,7,12-15,17H2,(H,24,25)
InChIKeyOQDDPMHMLKHIQP-UHFFFAOYSA-N
XLogP4.71
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.71
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-(2-phenylethyl)-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-(2-phenylethyl)-1,2,4-triazole (CID 142471798) is 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-(2-phenylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-(2-phenylethyl)-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-(2-phenylethyl)-1,2,4-triazole is c1ccc(CCc2nnc(SCc3ccccc3)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-(2-phenylethyl)-1,2,4-triazole?
The InChIKey is OQDDPMHMLKHIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5S/c1-3-8-19(9-4-1)13-14-22-26-27-23(29-17-20-10-5-2-6-11-20)28(22)15-7-12-21-16-24-18-25-21/h1-6,8-11,16,18H,7,12-15,17H2,(H,24,25).
What are the key properties of 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-(2-phenylethyl)-1,2,4-triazole?
3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-(2-phenylethyl)-1,2,4-triazole has a molecular weight of 403.56 g/mol, XLogP of 4.71, 10 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-(2-phenylethyl)-1,2,4-triazole is sourced from PubChem (CID 142471798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).