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

C8H10ClN3 — CID 130530047

IUPAC5-(3-chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole
SMILESCn1ncnc1C1=CC(Cl)CC1
InChIInChI=1S/C8H10ClN3/c1-12-8(10-5-11-12)6-2-3-7(9)4-6/h4-5,7H,2-3H2,1H3
InChIKeyMJCLQFXGCOXEFI-UHFFFAOYSA-N
MW183.64 g/mol
LogP1.60
Rot. Bonds1

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

5-(3-chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole (PubChem CID 130530047) has the molecular formula C8H10ClN3 and a molecular weight of 183.64 g/mol. Its IUPAC name is 5-(3-chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole
PubChem CID130530047
Molecular FormulaC8H10ClN3
Molecular Weight183.64 g/mol
Exact Mass183.06
IUPAC Name5-(3-chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole
SMILESCn1ncnc1C1=CC(Cl)CC1
InChIInChI=1S/C8H10ClN3/c1-12-8(10-5-11-12)6-2-3-7(9)4-6/h4-5,7H,2-3H2,1H3
InChIKeyMJCLQFXGCOXEFI-UHFFFAOYSA-N
XLogP1.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 51.60
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
5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine
CID 123854387
3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole
CID 163497051
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-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)methyl]-1-propan-2-yl-1,2,4-triazole
CID 65619231
5-[(3-Chlorocyclohexen-1-yl)methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 65619232

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(3-chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole (CID 130530047) is 5-(3-chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(3-chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(3-chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole is Cn1ncnc1C1=CC(Cl)CC1.
What is the InChIKey of 5-(3-chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole?
The InChIKey is MJCLQFXGCOXEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3/c1-12-8(10-5-11-12)6-2-3-7(9)4-6/h4-5,7H,2-3H2,1H3.
What are the key properties of 5-(3-chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole?
5-(3-chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole has a molecular weight of 183.64 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 130530047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).