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

C28H29N7OS — CID 10029368

IUPAC5-[2-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SCc2ccc(OC)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H29N7OS/c1-3-4-9-26-29-32-28(37-19-21-12-16-23(36-2)17-13-21)35(26)18-20-10-14-22(15-11-20)24-7-5-6-8-25(24)27-30-33-34-31-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,30,31,33,34)
InChIKeyMBSWNUDCJIHLDI-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.82
Rot. Bonds11

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

5-[2-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 10029368) has the molecular formula C28H29N7OS and a molecular weight of 511.66 g/mol. Its IUPAC name is 5-[2-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID10029368
Molecular FormulaC28H29N7OS
Molecular Weight511.66 g/mol
Exact Mass511.22
IUPAC Name5-[2-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SCc2ccc(OC)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H29N7OS/c1-3-4-9-26-29-32-28(37-19-21-12-16-23(36-2)17-13-21)35(26)18-20-10-14-22(15-11-20)24-7-5-6-8-25(24)27-30-33-34-31-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,30,31,33,34)
InChIKeyMBSWNUDCJIHLDI-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

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

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Related Compounds

6-(4-methoxyphenyl)-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 935803
4-benzyl-3-[(4-methoxybenzyl)thio]-5-phenyl-4H-1,2,4-triazole
CID 1327826
5-[2-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 9984390
[2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
CID 9986992
5-[2-[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10029367
3-(benzylsulfanyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 662589
5-(4-Methoxyphenyl)-3-[(3-methylphenyl)methylthio]-1,2,4-triazole-4-ylamine
CID 734284
3-(4-methoxyphenyl)-5-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-1,2,4-oxadiazole
CID 1253767
5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine
CID 10435850
4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11383828
6-(4-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127028579
6-(4-methoxyphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 736614

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 10029368) is 5-[2-[4-[[3-butyl-5-[(4-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-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCc1nnc(SCc2ccc(OC)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is MBSWNUDCJIHLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7OS/c1-3-4-9-26-29-32-28(37-19-21-12-16-23(36-2)17-13-21)35(26)18-20-10-14-22(15-11-20)24-7-5-6-8-25(24)27-30-33-34-31-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,30,31,33,34).
What are the key properties of 5-[2-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[3-butyl-5-[(4-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-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 10029368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).