1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one

C14H13N5O2S — CID 140723950

IUPAC1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESC=Cc1cccc(-n2nnn(C)c2=O)c1COc1nccs1
InChIInChI=1S/C14H13N5O2S/c1-3-10-5-4-6-12(19-14(20)18(2)16-17-19)11(10)9-21-13-15-7-8-22-13/h3-8H,1,9H2,2H3
InChIKeyBMKPGUCWJOWTHF-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.64
Rot. Bonds5

About 1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one

1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 140723950) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID140723950
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESC=Cc1cccc(-n2nnn(C)c2=O)c1COc1nccs1
InChIInChI=1S/C14H13N5O2S/c1-3-10-5-4-6-12(19-14(20)18(2)16-17-19)11(10)9-21-13-15-7-8-22-13/h3-8H,1,9H2,2H3
InChIKeyBMKPGUCWJOWTHF-UHFFFAOYSA-N
XLogP1.64
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-ethyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723864
1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723894
1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one
CID 140723829
1-[5-fluoro-3-methyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723965
1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 118459485
1-[3-ethyl-5-fluoro-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723888
1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one
CID 140740420
1-[3-chloro-2-(pyrimidin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707129
1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 163767654
1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 140723892
1-[3-ethyl-2-(pyridin-4-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707238
1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one
CID 140740830

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one (CID 140723950) is 1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one is C=Cc1cccc(-n2nnn(C)c2=O)c1COc1nccs1.
What is the InChIKey of 1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is BMKPGUCWJOWTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-3-10-5-4-6-12(19-14(20)18(2)16-17-19)11(10)9-21-13-15-7-8-22-13/h3-8H,1,9H2,2H3.
What are the key properties of 1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 315.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140723950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).