4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one

C12H10IN7O2 — CID 137250727

IUPAC4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one
SMILESCc1ccccc1OCc1c(I)nnnc1-n1nn[nH]c1=O
InChIInChI=1S/C12H10IN7O2/c1-7-4-2-3-5-9(7)22-6-8-10(13)14-17-15-11(8)20-12(21)16-18-19-20/h2-5H,6H2,1H3,(H,16,19,21)
InChIKeyBIPCDHOZKCWJPM-UHFFFAOYSA-N
MW411.16 g/mol
LogP0.63
Rot. Bonds4

About 4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one

4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one (PubChem CID 137250727) has the molecular formula C12H10IN7O2 and a molecular weight of 411.16 g/mol. Its IUPAC name is 4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one
PubChem CID137250727
Molecular FormulaC12H10IN7O2
Molecular Weight411.16 g/mol
Exact Mass410.99
IUPAC Name4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one
SMILESCc1ccccc1OCc1c(I)nnnc1-n1nn[nH]c1=O
InChIInChI=1S/C12H10IN7O2/c1-7-4-2-3-5-9(7)22-6-8-10(13)14-17-15-11(8)20-12(21)16-18-19-20/h2-5H,6H2,1H3,(H,16,19,21)
InChIKeyBIPCDHOZKCWJPM-UHFFFAOYSA-N
XLogP0.63
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[5-fluoro-4-[(2-methylphenoxy)methyl]-3-pyridinyl]-1H-tetrazol-5-one
CID 137250663
4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one
CID 137250671
4-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylphenyl]-1H-tetrazol-5-one
CID 137255181
4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
CID 137161518
4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
CID 137003751
ethane;4-(2-methylphenyl)-1H-tetrazol-5-one
CID 145130008
4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one
CID 137255187
4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one
CID 144772941
4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one
CID 146631770
4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one
CID 144773136
4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one
CID 137053095
5-[(2-methylphenoxy)methyl]-2H-tetrazole
CID 82075517

Frequently Asked Questions

What is the IUPAC name of 4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one?
The IUPAC name of 4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one (CID 137250727) is 4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one is Cc1ccccc1OCc1c(I)nnnc1-n1nn[nH]c1=O.
What is the InChIKey of 4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one?
The InChIKey is BIPCDHOZKCWJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN7O2/c1-7-4-2-3-5-9(7)22-6-8-10(13)14-17-15-11(8)20-12(21)16-18-19-20/h2-5H,6H2,1H3,(H,16,19,21).
What are the key properties of 4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one?
4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one has a molecular weight of 411.16 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one is sourced from PubChem (CID 137250727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).