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

C26H25N7S — CID 10412300

IUPAC5-[2-[4-[(3-butyl-5-phenylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(Sc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H25N7S/c1-2-3-13-24-27-30-26(34-21-9-5-4-6-10-21)33(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25-28-31-32-29-25/h4-12,14-17H,2-3,13,18H2,1H3,(H,28,29,31,32)
InChIKeyKSILMFUYMOWLDM-UHFFFAOYSA-N
MW467.60 g/mol
LogP5.67
Rot. Bonds9

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

5-[2-[4-[(3-butyl-5-phenylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 10412300) has the molecular formula C26H25N7S and a molecular weight of 467.60 g/mol. Its IUPAC name is 5-[2-[4-[(3-butyl-5-phenylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[(3-butyl-5-phenylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID10412300
Molecular FormulaC26H25N7S
Molecular Weight467.60 g/mol
Exact Mass467.19
IUPAC Name5-[2-[4-[(3-butyl-5-phenylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(Sc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H25N7S/c1-2-3-13-24-27-30-26(34-21-9-5-4-6-10-21)33(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25-28-31-32-29-25/h4-12,14-17H,2-3,13,18H2,1H3,(H,28,29,31,32)
InChIKeyKSILMFUYMOWLDM-UHFFFAOYSA-N
XLogP5.67
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 55.67
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-butyl-5-phenylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[(3-butyl-5-phenylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole (CID 10412300) is 5-[2-[4-[(3-butyl-5-phenylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[(3-butyl-5-phenylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[(3-butyl-5-phenylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole is CCCCc1nnc(Sc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[(3-butyl-5-phenylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is KSILMFUYMOWLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7S/c1-2-3-13-24-27-30-26(34-21-9-5-4-6-10-21)33(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25-28-31-32-29-25/h4-12,14-17H,2-3,13,18H2,1H3,(H,28,29,31,32).
What are the key properties of 5-[2-[4-[(3-butyl-5-phenylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[(3-butyl-5-phenylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 467.60 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3-butyl-5-phenylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 10412300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).