1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one

C13H12IN5O2S — CID 163767654

IUPAC1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1csc(OCc2c(I)cccc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C13H12IN5O2S/c1-8-7-22-12(15-8)21-6-9-10(14)4-3-5-11(9)19-13(20)18(2)16-17-19/h3-5,7H,6H2,1-2H3
InChIKeyMDSUHTMOIWRGOA-UHFFFAOYSA-N
MW429.24 g/mol
LogP1.91
Rot. Bonds4

About 1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one

1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 163767654) has the molecular formula C13H12IN5O2S and a molecular weight of 429.24 g/mol. Its IUPAC name is 1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one
PubChem CID163767654
Molecular FormulaC13H12IN5O2S
Molecular Weight429.24 g/mol
Exact Mass428.98
IUPAC Name1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1csc(OCc2c(I)cccc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C13H12IN5O2S/c1-8-7-22-12(15-8)21-6-9-10(14)4-3-5-11(9)19-13(20)18(2)16-17-19/h3-5,7H,6H2,1-2H3
InChIKeyMDSUHTMOIWRGOA-UHFFFAOYSA-N
XLogP1.91
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707163
1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one
CID 118535557
methyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
CID 130318574
1-[3-ethyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723864
1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 140723892
1-[3-ethenyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723950
1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723894
1-[3-chloro-2-(pyrimidin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707129
1-methyl-4-[3-methyl-2-[[6-(1H-pyrazol-1-ium-5-yl)-2-pyridinyl]oxymethyl]phenyl]tetrazol-5-one
CID 144738920
1-methyl-4-[3-methyl-2-[[6-(4-methylphenyl)pyrazin-2-yl]oxymethyl]phenyl]tetrazol-5-one
CID 118965490
1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121374924
1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382566

Frequently Asked Questions

What is the IUPAC name of 1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one (CID 163767654) is 1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one is Cc1csc(OCc2c(I)cccc2-n2nnn(C)c2=O)n1.
What is the InChIKey of 1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is MDSUHTMOIWRGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN5O2S/c1-8-7-22-12(15-8)21-6-9-10(14)4-3-5-11(9)19-13(20)18(2)16-17-19/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one?
1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 429.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 163767654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).