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

C27H33N7S — CID 10032191

IUPAC5-[2-[4-[[3-butyl-5-(cyclohexylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SCC2CCCCC2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H33N7S/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/h7-8,11-12,14-17,21H,2-6,9-10,13,18-19H2,1H3,(H,29,30,32,33)
InChIKeyIZJJIBYMSCGMHN-UHFFFAOYSA-N
MW487.68 g/mol
LogP6.19
Rot. Bonds10

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

5-[2-[4-[[3-butyl-5-(cyclohexylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 10032191) has the molecular formula C27H33N7S and a molecular weight of 487.68 g/mol. Its IUPAC name is 5-[2-[4-[[3-butyl-5-(cyclohexylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[3-butyl-5-(cyclohexylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID10032191
Molecular FormulaC27H33N7S
Molecular Weight487.68 g/mol
Exact Mass487.25
IUPAC Name5-[2-[4-[[3-butyl-5-(cyclohexylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SCC2CCCCC2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H33N7S/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/h7-8,11-12,14-17,21H,2-6,9-10,13,18-19H2,1H3,(H,29,30,32,33)
InChIKeyIZJJIBYMSCGMHN-UHFFFAOYSA-N
XLogP6.19
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.68
LogP ≤ 56.19
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-(cyclohexylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[3-butyl-5-(cyclohexylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 10032191) is 5-[2-[4-[[3-butyl-5-(cyclohexylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[3-butyl-5-(cyclohexylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[3-butyl-5-(cyclohexylmethylsulfanyl)-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-butyl-5-(cyclohexylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is IZJJIBYMSCGMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7S/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/h7-8,11-12,14-17,21H,2-6,9-10,13,18-19H2,1H3,(H,29,30,32,33).
What are the key properties of 5-[2-[4-[[3-butyl-5-(cyclohexylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[3-butyl-5-(cyclohexylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 487.68 g/mol, XLogP of 6.19, 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-(cyclohexylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 10032191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).