5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole

C7H6ClN3O — CID 79600359

IUPAC5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole
SMILESClCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C7H6ClN3O/c8-4-6-9-7(11-10-6)5-2-1-3-12-5/h1-3H,4H2,(H,9,10,11)
InChIKeyQGQAEQHHEIZCPS-UHFFFAOYSA-N
MW183.60 g/mol
LogP1.80
Rot. Bonds2

About 5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole

5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole (PubChem CID 79600359) has the molecular formula C7H6ClN3O and a molecular weight of 183.60 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole
PubChem CID79600359
Molecular FormulaC7H6ClN3O
Molecular Weight183.60 g/mol
Exact Mass183.02
IUPAC Name5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole
SMILESClCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C7H6ClN3O/c8-4-6-9-7(11-10-6)5-2-1-3-12-5/h1-3H,4H2,(H,9,10,11)
InChIKeyQGQAEQHHEIZCPS-UHFFFAOYSA-N
XLogP1.80
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.60
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
CID 167964392
2-chloro-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide
CID 166403893
2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine
CID 90741695
ethyl 2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]acetate
CID 18801946
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline
CID 39734358
3-chloro-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethylamino]benzonitrile
CID 71861347
2,3,4,5,6-pentafluoro-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide
CID 167893550
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 56827435
2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111805537
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548407
5-chloro-6-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methylamino]pyridine-3-carboxamide
CID 133294819
4-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline
CID 75202424

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole (CID 79600359) is 5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole is ClCc1nc(-c2ccco2)n[nH]1.
What is the InChIKey of 5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole?
The InChIKey is QGQAEQHHEIZCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O/c8-4-6-9-7(11-10-6)5-2-1-3-12-5/h1-3H,4H2,(H,9,10,11).
What are the key properties of 5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole?
5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole has a molecular weight of 183.60 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 79600359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).