5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole

C27H27N7S — CID 10096735

IUPAC5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SCc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H27N7S/c1-2-3-13-25-28-31-27(35-19-21-9-5-4-6-10-21)34(25)18-20-14-16-22(17-15-20)23-11-7-8-12-24(23)26-29-32-33-30-26/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,29,30,32,33)
InChIKeyKESWQOVFFJCBRJ-UHFFFAOYSA-N
MW481.63 g/mol
LogP5.81
Rot. Bonds10

About 5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 10096735) has the molecular formula C27H27N7S and a molecular weight of 481.63 g/mol. Its IUPAC name is 5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID10096735
Molecular FormulaC27H27N7S
Molecular Weight481.63 g/mol
Exact Mass481.20
IUPAC Name5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SCc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H27N7S/c1-2-3-13-25-28-31-27(35-19-21-9-5-4-6-10-21)34(25)18-20-14-16-22(17-15-20)23-11-7-8-12-24(23)26-29-32-33-30-26/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,29,30,32,33)
InChIKeyKESWQOVFFJCBRJ-UHFFFAOYSA-N
XLogP5.81
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole (CID 10096735) is 5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole is CCCCc1nnc(SCc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is KESWQOVFFJCBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7S/c1-2-3-13-25-28-31-27(35-19-21-9-5-4-6-10-21)34(25)18-20-14-16-22(17-15-20)23-11-7-8-12-24(23)26-29-32-33-30-26/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,29,30,32,33).
What are the key properties of 5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 481.63 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 10096735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).