4-(1-chloroethyl)-1-(3-methoxycyclohexyl)triazole

C11H18ClN3O — CID 81450006

IUPAC4-(1-chloroethyl)-1-(3-methoxycyclohexyl)triazole
SMILESCOC1CCCC(n2cc(C(C)Cl)nn2)C1
InChIInChI=1S/C11H18ClN3O/c1-8(12)11-7-15(14-13-11)9-4-3-5-10(6-9)16-2/h7-10H,3-6H2,1-2H3
InChIKeyIPETVPXPCXCZHZ-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.71
Rot. Bonds3

About 4-(1-chloroethyl)-1-(3-methoxycyclohexyl)triazole

4-(1-chloroethyl)-1-(3-methoxycyclohexyl)triazole (PubChem CID 81450006) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(3-methoxycyclohexyl)triazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(3-methoxycyclohexyl)triazole
PubChem CID81450006
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name4-(1-chloroethyl)-1-(3-methoxycyclohexyl)triazole
SMILESCOC1CCCC(n2cc(C(C)Cl)nn2)C1
InChIInChI=1S/C11H18ClN3O/c1-8(12)11-7-15(14-13-11)9-4-3-5-10(6-9)16-2/h7-10H,3-6H2,1-2H3
InChIKeyIPETVPXPCXCZHZ-UHFFFAOYSA-N
XLogP2.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-(3-methoxycyclohexyl)triazole?
The IUPAC name of 4-(1-chloroethyl)-1-(3-methoxycyclohexyl)triazole (CID 81450006) is 4-(1-chloroethyl)-1-(3-methoxycyclohexyl)triazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(3-methoxycyclohexyl)triazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(3-methoxycyclohexyl)triazole is COC1CCCC(n2cc(C(C)Cl)nn2)C1.
What is the InChIKey of 4-(1-chloroethyl)-1-(3-methoxycyclohexyl)triazole?
The InChIKey is IPETVPXPCXCZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-8(12)11-7-15(14-13-11)9-4-3-5-10(6-9)16-2/h7-10H,3-6H2,1-2H3.
What are the key properties of 4-(1-chloroethyl)-1-(3-methoxycyclohexyl)triazole?
4-(1-chloroethyl)-1-(3-methoxycyclohexyl)triazole has a molecular weight of 243.74 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(3-methoxycyclohexyl)triazole is sourced from PubChem (CID 81450006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).