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

C28H29N7S — CID 10028751

IUPAC5-[2-[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SCc2ccccc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H29N7S/c1-3-4-13-26-29-32-28(36-19-23-10-6-5-9-20(23)2)35(26)18-21-14-16-22(17-15-21)24-11-7-8-12-25(24)27-30-33-34-31-27/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,30,31,33,34)
InChIKeyWYBJDWUUJFZGOU-UHFFFAOYSA-N
MW495.66 g/mol
LogP6.12
Rot. Bonds10

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

5-[2-[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 10028751) has the molecular formula C28H29N7S and a molecular weight of 495.66 g/mol. Its IUPAC name is 5-[2-[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID10028751
Molecular FormulaC28H29N7S
Molecular Weight495.66 g/mol
Exact Mass495.22
IUPAC Name5-[2-[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SCc2ccccc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H29N7S/c1-3-4-13-26-29-32-28(36-19-23-10-6-5-9-20(23)2)35(26)18-21-14-16-22(17-15-21)24-11-7-8-12-25(24)27-30-33-34-31-27/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,30,31,33,34)
InChIKeyWYBJDWUUJFZGOU-UHFFFAOYSA-N
XLogP6.12
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 56.12
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-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 10028751) is 5-[2-[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCc1nnc(SCc2ccccc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is WYBJDWUUJFZGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7S/c1-3-4-13-26-29-32-28(36-19-23-10-6-5-9-20(23)2)35(26)18-21-14-16-22(17-15-21)24-11-7-8-12-25(24)27-30-33-34-31-27/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,30,31,33,34).
What are the key properties of 5-[2-[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 495.66 g/mol, XLogP of 6.12, 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-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 10028751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).