5-(3-chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole

C11H16ClN3 — CID 130530657

IUPAC5-(3-chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1C1=CC(Cl)CCC1
InChIInChI=1S/C11H16ClN3/c1-2-6-15-11(13-8-14-15)9-4-3-5-10(12)7-9/h7-8,10H,2-6H2,1H3
InChIKeyMWHPGQSHPKJHFY-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.86
Rot. Bonds3

About 5-(3-chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole

5-(3-chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole (PubChem CID 130530657) has the molecular formula C11H16ClN3 and a molecular weight of 225.72 g/mol. Its IUPAC name is 5-(3-chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole
PubChem CID130530657
Molecular FormulaC11H16ClN3
Molecular Weight225.72 g/mol
Exact Mass225.10
IUPAC Name5-(3-chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1C1=CC(Cl)CCC1
InChIInChI=1S/C11H16ClN3/c1-2-6-15-11(13-8-14-15)9-4-3-5-10(12)7-9/h7-8,10H,2-6H2,1H3
InChIKeyMWHPGQSHPKJHFY-UHFFFAOYSA-N
XLogP2.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.86
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-[4-(Chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole
CID 163541117
3-(4-Chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole
CID 143912367
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-propan-2-yl-1,2,4-triazole
CID 65616612
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-Chlorocyclopenten-1-yl)methyl]-1-propyl-1,2,4-triazole
CID 65616615

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole?
The IUPAC name of 5-(3-chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole (CID 130530657) is 5-(3-chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole.
What is the SMILES notation for 5-(3-chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole?
The canonical SMILES for 5-(3-chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole is CCCn1ncnc1C1=CC(Cl)CCC1.
What is the InChIKey of 5-(3-chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole?
The InChIKey is MWHPGQSHPKJHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3/c1-2-6-15-11(13-8-14-15)9-4-3-5-10(12)7-9/h7-8,10H,2-6H2,1H3.
What are the key properties of 5-(3-chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole?
5-(3-chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole has a molecular weight of 225.72 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole is sourced from PubChem (CID 130530657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).