3-(3-chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole

C10H14ClN3 — CID 130878944

IUPAC3-(3-chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole
SMILESCC1CC(c2nncn2C)=CC(Cl)C1
InChIInChI=1S/C10H14ClN3/c1-7-3-8(5-9(11)4-7)10-13-12-6-14(10)2/h5-7,9H,3-4H2,1-2H3
InChIKeyDTFYFDNYZXXDHT-UHFFFAOYSA-N
MW211.70 g/mol
LogP2.24
Rot. Bonds1

About 3-(3-chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole

3-(3-chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole (PubChem CID 130878944) has the molecular formula C10H14ClN3 and a molecular weight of 211.70 g/mol. Its IUPAC name is 3-(3-chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole
PubChem CID130878944
Molecular FormulaC10H14ClN3
Molecular Weight211.70 g/mol
Exact Mass211.09
IUPAC Name3-(3-chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole
SMILESCC1CC(c2nncn2C)=CC(Cl)C1
InChIInChI=1S/C10H14ClN3/c1-7-3-8(5-9(11)4-7)10-13-12-6-14(10)2/h5-7,9H,3-4H2,1-2H3
InChIKeyDTFYFDNYZXXDHT-UHFFFAOYSA-N
XLogP2.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.70
LogP ≤ 52.24
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

5-[(3-Chlorocyclohexen-1-yl)methyl]-1-methyl-1,2,4-triazole
CID 65613803
5-[(3-Chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-methyl-1,2,4-triazole
CID 65613804
5-[(3-Chlorocyclopenten-1-yl)methyl]-1-methyl-1,2,4-triazole
CID 65613805
5-[(3-Chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 65616411
5-[(3-Chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-ethyl-1,2,4-triazole
CID 65616412
5-[(3-Chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-propyl-1,2,4-triazole
CID 65616413
5-[(3-Chlorocyclopenten-1-yl)methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 65616613
5-[(3-Chlorocyclopenten-1-yl)methyl]-1-ethyl-1,2,4-triazole
CID 65616614
5-[(3-Chlorocyclohexen-1-yl)methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 65619232
5-[(3-Chlorocyclohexen-1-yl)methyl]-1-ethyl-1,2,4-triazole
CID 65619430
5-[(3-Chlorocyclohexen-1-yl)methyl]-1-propyl-1,2,4-triazole
CID 65619431
5-[(3-Chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-propan-2-yl-1,2,4-triazole
CID 65619432

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(3-chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole (CID 130878944) is 3-(3-chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3-chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole is CC1CC(c2nncn2C)=CC(Cl)C1.
What is the InChIKey of 3-(3-chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole?
The InChIKey is DTFYFDNYZXXDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3/c1-7-3-8(5-9(11)4-7)10-13-12-6-14(10)2/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 3-(3-chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole?
3-(3-chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole has a molecular weight of 211.70 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 130878944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).