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

C28H29N7OS — CID 10029367

IUPAC5-[2-[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SCc2cccc(OC)c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H29N7OS/c1-3-4-12-26-29-32-28(37-19-21-8-7-9-23(17-21)36-2)35(26)18-20-13-15-22(16-14-20)24-10-5-6-11-25(24)27-30-33-34-31-27/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,30,31,33,34)
InChIKeyYSNFYEFLAAIUOC-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.82
Rot. Bonds11

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

5-[2-[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 10029367) has the molecular formula C28H29N7OS and a molecular weight of 511.66 g/mol. Its IUPAC name is 5-[2-[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID10029367
Molecular FormulaC28H29N7OS
Molecular Weight511.66 g/mol
Exact Mass511.22
IUPAC Name5-[2-[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SCc2cccc(OC)c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H29N7OS/c1-3-4-12-26-29-32-28(37-19-21-8-7-9-23(17-21)36-2)35(26)18-20-13-15-22(16-14-20)24-10-5-6-11-25(24)27-30-33-34-31-27/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,30,31,33,34)
InChIKeyYSNFYEFLAAIUOC-UHFFFAOYSA-N
XLogP5.82
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 10029367) is 5-[2-[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCc1nnc(SCc2cccc(OC)c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is YSNFYEFLAAIUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7OS/c1-3-4-12-26-29-32-28(37-19-21-8-7-9-23(17-21)36-2)35(26)18-20-13-15-22(16-14-20)24-10-5-6-11-25(24)27-30-33-34-31-27/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,30,31,33,34).
What are the key properties of 5-[2-[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 511.66 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 10029367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).