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

C10H14ClN3 — CID 130530045

IUPAC5-(3-chlorocyclohexen-1-yl)-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1C1=CC(Cl)CCC1
InChIInChI=1S/C10H14ClN3/c1-2-14-10(12-7-13-14)8-4-3-5-9(11)6-8/h6-7,9H,2-5H2,1H3
InChIKeyCHGJUWUGDKRZNR-UHFFFAOYSA-N
MW211.70 g/mol
LogP2.47
Rot. Bonds2

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

5-(3-chlorocyclohexen-1-yl)-1-ethyl-1,2,4-triazole (PubChem CID 130530045) has the molecular formula C10H14ClN3 and a molecular weight of 211.70 g/mol. Its IUPAC name is 5-(3-chlorocyclohexen-1-yl)-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-chlorocyclohexen-1-yl)-1-ethyl-1,2,4-triazole
PubChem CID130530045
Molecular FormulaC10H14ClN3
Molecular Weight211.70 g/mol
Exact Mass211.09
IUPAC Name5-(3-chlorocyclohexen-1-yl)-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1C1=CC(Cl)CCC1
InChIInChI=1S/C10H14ClN3/c1-2-14-10(12-7-13-14)8-4-3-5-9(11)6-8/h6-7,9H,2-5H2,1H3
InChIKeyCHGJUWUGDKRZNR-UHFFFAOYSA-N
XLogP2.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.70
LogP ≤ 52.47
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
6,7-Dimethyl-9-methylidene-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 21827471
5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine
CID 123854387
3-(4-Chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole
CID 143912367
3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole
CID 163497051
(8Z)-8-ethylidene-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine
CID 163651571
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

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorocyclohexen-1-yl)-1-ethyl-1,2,4-triazole?
The IUPAC name of 5-(3-chlorocyclohexen-1-yl)-1-ethyl-1,2,4-triazole (CID 130530045) is 5-(3-chlorocyclohexen-1-yl)-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-(3-chlorocyclohexen-1-yl)-1-ethyl-1,2,4-triazole?
The canonical SMILES for 5-(3-chlorocyclohexen-1-yl)-1-ethyl-1,2,4-triazole is CCn1ncnc1C1=CC(Cl)CCC1.
What is the InChIKey of 5-(3-chlorocyclohexen-1-yl)-1-ethyl-1,2,4-triazole?
The InChIKey is CHGJUWUGDKRZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3/c1-2-14-10(12-7-13-14)8-4-3-5-9(11)6-8/h6-7,9H,2-5H2,1H3.
What are the key properties of 5-(3-chlorocyclohexen-1-yl)-1-ethyl-1,2,4-triazole?
5-(3-chlorocyclohexen-1-yl)-1-ethyl-1,2,4-triazole has a molecular weight of 211.70 g/mol, XLogP of 2.47, 2 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-ethyl-1,2,4-triazole is sourced from PubChem (CID 130530045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).