4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole

C10H18ClN3 — CID 107057943

IUPAC4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole
SMILESCCCC(C)(CCl)Cc1cn(C)nn1
InChIInChI=1S/C10H18ClN3/c1-4-5-10(2,8-11)6-9-7-14(3)13-12-9/h7H,4-6,8H2,1-3H3
InChIKeyJRWBQWYHDKDGLU-UHFFFAOYSA-N
MW215.73 g/mol
LogP2.40
Rot. Bonds5

About 4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole

4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole (PubChem CID 107057943) has the molecular formula C10H18ClN3 and a molecular weight of 215.73 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole
PubChem CID107057943
Molecular FormulaC10H18ClN3
Molecular Weight215.73 g/mol
Exact Mass215.12
IUPAC Name4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole
SMILESCCCC(C)(CCl)Cc1cn(C)nn1
InChIInChI=1S/C10H18ClN3/c1-4-5-10(2,8-11)6-9-7-14(3)13-12-9/h7H,4-6,8H2,1-3H3
InChIKeyJRWBQWYHDKDGLU-UHFFFAOYSA-N
XLogP2.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.73
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dimethylpropyl)-1-methyltriazole
CID 58079661
3,3-dimethyl-4-(1-methyltriazol-4-yl)butan-1-amine
CID 107059032
ethane;1-methyl-4-propyltriazole
CID 168923376
4-tert-butyl-1-methyltriazole;4-(2,2-dimethylpropyl)-1-methyltriazole
CID 160685427
2,3-dimethyl-1-(1-methyltriazol-4-yl)pentan-2-ol
CID 107045738
ethane;4-ethyl-1-methyltriazole
CID 143593274
4-methoxy-2-methyl-1-(1-methyltriazol-4-yl)butan-2-ol
CID 107045742
2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid
CID 165462011
4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol
CID 107046462
2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine
CID 107053556
2-cyclopropyl-1-(1-methyltriazol-4-yl)propan-2-ol
CID 107045723
1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine
CID 107867129

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole?
The IUPAC name of 4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole (CID 107057943) is 4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole.
What is the SMILES notation for 4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole?
The canonical SMILES for 4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole is CCCC(C)(CCl)Cc1cn(C)nn1.
What is the InChIKey of 4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole?
The InChIKey is JRWBQWYHDKDGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3/c1-4-5-10(2,8-11)6-9-7-14(3)13-12-9/h7H,4-6,8H2,1-3H3.
What are the key properties of 4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole?
4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole has a molecular weight of 215.73 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole is sourced from PubChem (CID 107057943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).