3-(3-chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole

C9H12ClN3 — CID 130874777

IUPAC3-(3-chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(C2=CC(Cl)CC2)n1C
InChIInChI=1S/C9H12ClN3/c1-6-11-12-9(13(6)2)7-3-4-8(10)5-7/h5,8H,3-4H2,1-2H3
InChIKeyKXYYLNSCNWWIRH-UHFFFAOYSA-N
MW197.67 g/mol
LogP1.91
Rot. Bonds1

About 3-(3-chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole

3-(3-chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole (PubChem CID 130874777) has the molecular formula C9H12ClN3 and a molecular weight of 197.67 g/mol. Its IUPAC name is 3-(3-chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole
PubChem CID130874777
Molecular FormulaC9H12ClN3
Molecular Weight197.67 g/mol
Exact Mass197.07
IUPAC Name3-(3-chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(C2=CC(Cl)CC2)n1C
InChIInChI=1S/C9H12ClN3/c1-6-11-12-9(13(6)2)7-3-4-8(10)5-7/h5,8H,3-4H2,1-2H3
InChIKeyKXYYLNSCNWWIRH-UHFFFAOYSA-N
XLogP1.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.67
LogP ≤ 51.91
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
5-[(3-Chlorocyclopenten-1-yl)methyl]-1-methyl-1,2,4-triazole
CID 65613805
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
5-(3-Chlorocyclohexen-1-yl)-1-ethyl-1,2,4-triazole
CID 130530045
5-(3-Chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole
CID 130530047
5-(3-Chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole
CID 130530054
5-(3-Chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole
CID 130530657
5-(3-Chlorocyclopenten-1-yl)-1-propyl-1,2,4-triazole
CID 130530658
3-(3-Chloro-5-methylcyclohexen-1-yl)-4-methyl-1,2,4-triazole
CID 130878944

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-(3-chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole (CID 130874777) is 3-(3-chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-(3-chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole is Cc1nnc(C2=CC(Cl)CC2)n1C.
What is the InChIKey of 3-(3-chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole?
The InChIKey is KXYYLNSCNWWIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3/c1-6-11-12-9(13(6)2)7-3-4-8(10)5-7/h5,8H,3-4H2,1-2H3.
What are the key properties of 3-(3-chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole?
3-(3-chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole has a molecular weight of 197.67 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 130874777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).