5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole

C7H12Cl2N4 — CID 107058457

IUPAC5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole
SMILESCn1nnc(CC(C)(CCl)CCl)n1
InChIInChI=1S/C7H12Cl2N4/c1-7(4-8,5-9)3-6-10-12-13(2)11-6/h3-5H2,1-2H3
InChIKeyYYURWNJOCAEAPW-UHFFFAOYSA-N
MW223.11 g/mol
LogP1.24
Rot. Bonds4

About 5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole

5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole (PubChem CID 107058457) has the molecular formula C7H12Cl2N4 and a molecular weight of 223.11 g/mol. Its IUPAC name is 5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole
PubChem CID107058457
Molecular FormulaC7H12Cl2N4
Molecular Weight223.11 g/mol
Exact Mass222.04
IUPAC Name5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole
SMILESCn1nnc(CC(C)(CCl)CCl)n1
InChIInChI=1S/C7H12Cl2N4/c1-7(4-8,5-9)3-6-10-12-13(2)11-6/h3-5H2,1-2H3
InChIKeyYYURWNJOCAEAPW-UHFFFAOYSA-N
XLogP1.24
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanoic acid
CID 107045107
2,3-dimethyl-1-(2-methyltetrazol-5-yl)butan-2-amine
CID 107046659
N-ethyl-2,2-dimethyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107053097
3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal
CID 107046138
2-cyclopropyl-2-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107053537
2-methyl-N-[2-(2-methyltetrazol-5-yl)ethyl]propan-2-amine
CID 107049249
3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide
CID 107058447
1-amino-2-[(2-methyltetrazol-5-yl)methyl]butan-2-ol
CID 107046307
2-[(2-methyltetrazol-5-yl)methyl]-2-propylpropane-1,3-diol
CID 107058378
5-[2,2-bis(bromomethyl)-4-methylpentyl]-2-methyltetrazole
CID 107058528
2-methyl-1-(2-methyltetrazol-5-yl)-4-(propan-2-ylamino)butan-2-ol
CID 107057645
N-tert-butyl-2-cyclopropyl-2-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107053545

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole?
The IUPAC name of 5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole (CID 107058457) is 5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole.
What is the SMILES notation for 5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole?
The canonical SMILES for 5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole is Cn1nnc(CC(C)(CCl)CCl)n1.
What is the InChIKey of 5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole?
The InChIKey is YYURWNJOCAEAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2N4/c1-7(4-8,5-9)3-6-10-12-13(2)11-6/h3-5H2,1-2H3.
What are the key properties of 5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole?
5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole has a molecular weight of 223.11 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole is sourced from PubChem (CID 107058457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).