1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one

C12H13ClN4O — CID 126615595

IUPAC1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C3CC3)c2CCl)c1=O
InChIInChI=1S/C12H13ClN4O/c1-16-12(18)17(15-14-16)11-4-2-3-9(8-5-6-8)10(11)7-13/h2-4,8H,5-7H2,1H3
InChIKeySKFATMCVRWYJKV-UHFFFAOYSA-N
MW264.72 g/mol
LogP1.58
Rot. Bonds3

About 1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one

1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one (PubChem CID 126615595) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one
PubChem CID126615595
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C3CC3)c2CCl)c1=O
InChIInChI=1S/C12H13ClN4O/c1-16-12(18)17(15-14-16)11-4-2-3-9(8-5-6-8)10(11)7-13/h2-4,8H,5-7H2,1H3
InChIKeySKFATMCVRWYJKV-UHFFFAOYSA-N
XLogP1.58
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one (CID 126615595) is 1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(C3CC3)c2CCl)c1=O.
What is the InChIKey of 1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The InChIKey is SKFATMCVRWYJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-16-12(18)17(15-14-16)11-4-2-3-9(8-5-6-8)10(11)7-13/h2-4,8H,5-7H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one has a molecular weight of 264.72 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 126615595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).