1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one

C16H14ClIN4O2 — CID 118535557

IUPAC1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(OCc2c(I)cccc2-n2nnn(C)c2=O)c(Cl)c1
InChIInChI=1S/C16H14ClIN4O2/c1-10-6-7-15(12(17)8-10)24-9-11-13(18)4-3-5-14(11)22-16(23)21(2)19-20-22/h3-8H,9H2,1-2H3
InChIKeyQTECZINEBJRRTC-UHFFFAOYSA-N
MW456.67 g/mol
LogP3.11
Rot. Bonds4

About 1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one

1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one (PubChem CID 118535557) has the molecular formula C16H14ClIN4O2 and a molecular weight of 456.67 g/mol. Its IUPAC name is 1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one
PubChem CID118535557
Molecular FormulaC16H14ClIN4O2
Molecular Weight456.67 g/mol
Exact Mass455.99
IUPAC Name1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(OCc2c(I)cccc2-n2nnn(C)c2=O)c(Cl)c1
InChIInChI=1S/C16H14ClIN4O2/c1-10-6-7-15(12(17)8-10)24-9-11-13(18)4-3-5-14(11)22-16(23)21(2)19-20-22/h3-8H,9H2,1-2H3
InChIKeyQTECZINEBJRRTC-UHFFFAOYSA-N
XLogP3.11
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.67
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one (CID 118535557) is 1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one is Cc1ccc(OCc2c(I)cccc2-n2nnn(C)c2=O)c(Cl)c1.
What is the InChIKey of 1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one?
The InChIKey is QTECZINEBJRRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClIN4O2/c1-10-6-7-15(12(17)8-10)24-9-11-13(18)4-3-5-14(11)22-16(23)21(2)19-20-22/h3-8H,9H2,1-2H3.
What are the key properties of 1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one?
1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one has a molecular weight of 456.67 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118535557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).