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

C21H21N5S — CID 142471796

IUPAC3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-phenyl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3ccccc3)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C21H21N5S/c1-3-8-17(9-4-1)15-27-21-25-24-20(18-10-5-2-6-11-18)26(21)13-7-12-19-14-22-16-23-19/h1-6,8-11,14,16H,7,12-13,15H2,(H,22,23)
InChIKeyJMIBNXZNMNUJAQ-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.59
Rot. Bonds8

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

3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-phenyl-1,2,4-triazole (PubChem CID 142471796) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-phenyl-1,2,4-triazole
PubChem CID142471796
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-phenyl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3ccccc3)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C21H21N5S/c1-3-8-17(9-4-1)15-27-21-25-24-20(18-10-5-2-6-11-18)26(21)13-7-12-19-14-22-16-23-19/h1-6,8-11,14,16H,7,12-13,15H2,(H,22,23)
InChIKeyJMIBNXZNMNUJAQ-UHFFFAOYSA-N
XLogP4.59
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.59
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-phenyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-phenyl-1,2,4-triazole (CID 142471796) is 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-phenyl-1,2,4-triazole is c1ccc(CSc2nnc(-c3ccccc3)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-phenyl-1,2,4-triazole?
The InChIKey is JMIBNXZNMNUJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-3-8-17(9-4-1)15-27-21-25-24-20(18-10-5-2-6-11-18)26(21)13-7-12-19-14-22-16-23-19/h1-6,8-11,14,16H,7,12-13,15H2,(H,22,23).
What are the key properties of 3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-phenyl-1,2,4-triazole?
3-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-5-phenyl-1,2,4-triazole has a molecular weight of 375.50 g/mol, XLogP of 4.59, 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-phenyl-1,2,4-triazole is sourced from PubChem (CID 142471796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).