4-(1-chloro-2-methylbutyl)-1-methyltriazole

C8H14ClN3 — CID 130603857

IUPAC4-(1-chloro-2-methylbutyl)-1-methyltriazole
SMILESCCC(C)C(Cl)c1cn(C)nn1
InChIInChI=1S/C8H14ClN3/c1-4-6(2)8(9)7-5-12(3)11-10-7/h5-6,8H,4H2,1-3H3
InChIKeyVDHXJMWPGJUYTI-UHFFFAOYSA-N
MW187.67 g/mol
LogP2.14
Rot. Bonds3

About 4-(1-chloro-2-methylbutyl)-1-methyltriazole

4-(1-chloro-2-methylbutyl)-1-methyltriazole (PubChem CID 130603857) has the molecular formula C8H14ClN3 and a molecular weight of 187.67 g/mol. Its IUPAC name is 4-(1-chloro-2-methylbutyl)-1-methyltriazole.

Molecular Properties

Compound Name4-(1-chloro-2-methylbutyl)-1-methyltriazole
PubChem CID130603857
Molecular FormulaC8H14ClN3
Molecular Weight187.67 g/mol
Exact Mass187.09
IUPAC Name4-(1-chloro-2-methylbutyl)-1-methyltriazole
SMILESCCC(C)C(Cl)c1cn(C)nn1
InChIInChI=1S/C8H14ClN3/c1-4-6(2)8(9)7-5-12(3)11-10-7/h5-6,8H,4H2,1-3H3
InChIKeyVDHXJMWPGJUYTI-UHFFFAOYSA-N
XLogP2.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 52.14
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

(1S)-1-(1-methyltriazol-4-yl)propan-1-amine;hydrochloride
CID 155858601
4-[(1R)-1-methoxyethyl]-1-methyltriazole
CID 177199900
1-methyl-4-[(2S)-3-methylbutan-2-yl]triazole
CID 148834099
4-(3-chloro-2-ethylbutyl)-1-methyltriazole
CID 107052371
2-methoxy-2-(1-methyltriazol-4-yl)ethanamine
CID 130599175
2-methoxy-1-(1-methyltriazol-4-yl)propan-1-ol
CID 130602705
2,3-dimethyl-1-(1-methyltriazol-4-yl)butan-1-amine
CID 130603691
N-ethyl-3-methyl-1-(1-methyltriazol-4-yl)pentan-2-amine
CID 107049210
N,N-dimethyl-1-(1-methyltriazol-4-yl)ethane-1,2-diamine
CID 130598801
(1R)-3-amino-1-(1-methyltriazol-4-yl)propan-1-ol
CID 96735449
(1R)-2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol
CID 130602732
2-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine
CID 107054191

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-2-methylbutyl)-1-methyltriazole?
The IUPAC name of 4-(1-chloro-2-methylbutyl)-1-methyltriazole (CID 130603857) is 4-(1-chloro-2-methylbutyl)-1-methyltriazole.
What is the SMILES notation for 4-(1-chloro-2-methylbutyl)-1-methyltriazole?
The canonical SMILES for 4-(1-chloro-2-methylbutyl)-1-methyltriazole is CCC(C)C(Cl)c1cn(C)nn1.
What is the InChIKey of 4-(1-chloro-2-methylbutyl)-1-methyltriazole?
The InChIKey is VDHXJMWPGJUYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN3/c1-4-6(2)8(9)7-5-12(3)11-10-7/h5-6,8H,4H2,1-3H3.
What are the key properties of 4-(1-chloro-2-methylbutyl)-1-methyltriazole?
4-(1-chloro-2-methylbutyl)-1-methyltriazole has a molecular weight of 187.67 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-2-methylbutyl)-1-methyltriazole is sourced from PubChem (CID 130603857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).