4-(3-chloro-2-ethylbutyl)-1-methyltriazole

C9H16ClN3 — CID 107052371

IUPAC4-(3-chloro-2-ethylbutyl)-1-methyltriazole
SMILESCCC(Cc1cn(C)nn1)C(C)Cl
InChIInChI=1S/C9H16ClN3/c1-4-8(7(2)10)5-9-6-13(3)12-11-9/h6-8H,4-5H2,1-3H3
InChIKeySLNFHDPPHRNQKB-UHFFFAOYSA-N
MW201.70 g/mol
LogP2.01
Rot. Bonds4

About 4-(3-chloro-2-ethylbutyl)-1-methyltriazole

4-(3-chloro-2-ethylbutyl)-1-methyltriazole (PubChem CID 107052371) has the molecular formula C9H16ClN3 and a molecular weight of 201.70 g/mol. Its IUPAC name is 4-(3-chloro-2-ethylbutyl)-1-methyltriazole.

Molecular Properties

Compound Name4-(3-chloro-2-ethylbutyl)-1-methyltriazole
PubChem CID107052371
Molecular FormulaC9H16ClN3
Molecular Weight201.70 g/mol
Exact Mass201.10
IUPAC Name4-(3-chloro-2-ethylbutyl)-1-methyltriazole
SMILESCCC(Cc1cn(C)nn1)C(C)Cl
InChIInChI=1S/C9H16ClN3/c1-4-8(7(2)10)5-9-6-13(3)12-11-9/h6-8H,4-5H2,1-3H3
InChIKeySLNFHDPPHRNQKB-UHFFFAOYSA-N
XLogP2.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 52.01
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

N-ethyl-3-methyl-1-(1-methyltriazol-4-yl)pentan-2-amine
CID 107049210
2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
CID 107058357
[4-methyl-1-(1-methyltriazol-4-yl)hexan-2-yl]hydrazine
CID 107066542
1-(1-methyltriazol-4-yl)pentan-2-ol
CID 107045999
2-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine
CID 107054191
ethane;4-ethyl-1-methyltriazole
CID 143593274
[1-(1-methyltriazol-4-yl)-3-propylhexan-2-yl]hydrazine
CID 107066634
3-methoxy-3-methyl-1-(1-methyltriazol-4-yl)pentan-2-ol
CID 107048161
N-tert-butyl-2-[(1-methyltriazol-4-yl)methyl]butan-1-amine
CID 107052932
4-[2-(bromomethyl)pentyl]-1-methyltriazole
CID 107058112
1-(1-methyltriazol-4-yl)hexan-2-ol
CID 107046013
2-amino-3-(1-methyltriazol-4-yl)propan-1-ol
CID 107055170

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-ethylbutyl)-1-methyltriazole?
The IUPAC name of 4-(3-chloro-2-ethylbutyl)-1-methyltriazole (CID 107052371) is 4-(3-chloro-2-ethylbutyl)-1-methyltriazole.
What is the SMILES notation for 4-(3-chloro-2-ethylbutyl)-1-methyltriazole?
The canonical SMILES for 4-(3-chloro-2-ethylbutyl)-1-methyltriazole is CCC(Cc1cn(C)nn1)C(C)Cl.
What is the InChIKey of 4-(3-chloro-2-ethylbutyl)-1-methyltriazole?
The InChIKey is SLNFHDPPHRNQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3/c1-4-8(7(2)10)5-9-6-13(3)12-11-9/h6-8H,4-5H2,1-3H3.
What are the key properties of 4-(3-chloro-2-ethylbutyl)-1-methyltriazole?
4-(3-chloro-2-ethylbutyl)-1-methyltriazole has a molecular weight of 201.70 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-ethylbutyl)-1-methyltriazole is sourced from PubChem (CID 107052371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).