1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole

C20H26N6OS — CID 138038844

IUPAC1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole
SMILESCC(C)(C)n1nnnc1CSc1ncc(-c2ccccc2)n1CC1CCCO1
InChIInChI=1S/C20H26N6OS/c1-20(2,3)26-18(22-23-24-26)14-28-19-21-12-17(15-8-5-4-6-9-15)25(19)13-16-10-7-11-27-16/h4-6,8-9,12,16H,7,10-11,13-14H2,1-3H3
InChIKeyMBWCIZKEDNPURD-UHFFFAOYSA-N
MW398.54 g/mol
LogP3.76
Rot. Bonds6

About 1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole

1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole (PubChem CID 138038844) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is 1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole.

Molecular Properties

Compound Name1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole
PubChem CID138038844
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Name1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole
SMILESCC(C)(C)n1nnnc1CSc1ncc(-c2ccccc2)n1CC1CCCO1
InChIInChI=1S/C20H26N6OS/c1-20(2,3)26-18(22-23-24-26)14-28-19-21-12-17(15-8-5-4-6-9-15)25(19)13-16-10-7-11-27-16/h4-6,8-9,12,16H,7,10-11,13-14H2,1-3H3
InChIKeyMBWCIZKEDNPURD-UHFFFAOYSA-N
XLogP3.76
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-2H-tetrazole
CID 138038590
1-[[(2S)-oxolan-2-yl]methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-phenylimidazole
CID 94578664
5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 35364425
3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 51319699
N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151
1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione
CID 30805113
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 17440346
2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135459349
1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone
CID 46694675
9-methyl-2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 42933006
N-(4-acetylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169947
N-(2-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 3168723

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole?
The IUPAC name of 1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole (CID 138038844) is 1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole.
What is the SMILES notation for 1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole?
The canonical SMILES for 1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole is CC(C)(C)n1nnnc1CSc1ncc(-c2ccccc2)n1CC1CCCO1.
What is the InChIKey of 1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole?
The InChIKey is MBWCIZKEDNPURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-20(2,3)26-18(22-23-24-26)14-28-19-21-12-17(15-8-5-4-6-9-15)25(19)13-16-10-7-11-27-16/h4-6,8-9,12,16H,7,10-11,13-14H2,1-3H3.
What are the key properties of 1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole?
1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole has a molecular weight of 398.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole is sourced from PubChem (CID 138038844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).