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

C28H29N7S — CID 10323527

IUPAC5-[2-[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SCCc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H29N7S/c1-2-3-13-26-29-32-28(36-19-18-21-9-5-4-6-10-21)35(26)20-22-14-16-23(17-15-22)24-11-7-8-12-25(24)27-30-33-34-31-27/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,30,31,33,34)
InChIKeyYOOQJQGJJKNDLM-UHFFFAOYSA-N
MW495.66 g/mol
LogP5.85
Rot. Bonds11

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

5-[2-[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 10323527) 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-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID10323527
Molecular FormulaC28H29N7S
Molecular Weight495.66 g/mol
Exact Mass495.22
IUPAC Name5-[2-[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SCCc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H29N7S/c1-2-3-13-26-29-32-28(36-19-18-21-9-5-4-6-10-21)35(26)20-22-14-16-23(17-15-22)24-11-7-8-12-25(24)27-30-33-34-31-27/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,30,31,33,34)
InChIKeyYOOQJQGJJKNDLM-UHFFFAOYSA-N
XLogP5.85
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199735
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
potassium [2-butyl-5-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanolate
CID 91993109
2-butyl-4,7-bis(methylsulfanyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 67947291
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 67947189
5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 20604667
[5-butyl-4-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-yl]methanol
CID 70684421
2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 20604726

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 10323527) is 5-[2-[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCc1nnc(SCCc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is YOOQJQGJJKNDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7S/c1-2-3-13-26-29-32-28(36-19-18-21-9-5-4-6-10-21)35(26)20-22-14-16-23(17-15-22)24-11-7-8-12-25(24)27-30-33-34-31-27/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,30,31,33,34).
What are the key properties of 5-[2-[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 495.66 g/mol, XLogP of 5.85, 11 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-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 10323527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).