5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole

C7H6ClN3O — CID 104791073

IUPAC5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole
SMILESCc1occc1-c1n[nH]c(Cl)n1
InChIInChI=1S/C7H6ClN3O/c1-4-5(2-3-12-4)6-9-7(8)11-10-6/h2-3H,1H3,(H,9,10,11)
InChIKeySHEBPLPJPJDBAE-UHFFFAOYSA-N
MW183.60 g/mol
LogP2.03
Rot. Bonds1

About 5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole

5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole (PubChem CID 104791073) has the molecular formula C7H6ClN3O and a molecular weight of 183.60 g/mol. Its IUPAC name is 5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole
PubChem CID104791073
Molecular FormulaC7H6ClN3O
Molecular Weight183.60 g/mol
Exact Mass183.02
IUPAC Name5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole
SMILESCc1occc1-c1n[nH]c(Cl)n1
InChIInChI=1S/C7H6ClN3O/c1-4-5(2-3-12-4)6-9-7(8)11-10-6/h2-3H,1H3,(H,9,10,11)
InChIKeySHEBPLPJPJDBAE-UHFFFAOYSA-N
XLogP2.03
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.60
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-methylfuran-3-yl)-2H-tetrazole
CID 69188252
(R)-(4-fluorophenyl)-[3-(2-methylfuran-3-yl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287068
3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole
CID 103084158
4-chloro-2-(2-methylfuran-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 104789145
5-chloro-3-(2-ethylphenyl)-1H-1,2,4-triazole
CID 84675722
5-(4-bromophenyl)-4,6-dichloro-2-(2-methylfuran-3-yl)pyrimidine
CID 104789183
5-(chloromethyl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole
CID 104788713
4-chloro-6-ethyl-5-iodo-2-(2-methylfuran-3-yl)pyrimidine
CID 104789169
3-(2-chlorofuran-3-yl)-5-cyclopropyl-1H-1,2,4-triazole
CID 106688162
4-(2-methylfuran-3-yl)-1,3,5-triazin-2-amine
CID 104791061
2-chloro-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
CID 114771038
4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 115390517

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole (CID 104791073) is 5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole is Cc1occc1-c1n[nH]c(Cl)n1.
What is the InChIKey of 5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole?
The InChIKey is SHEBPLPJPJDBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O/c1-4-5(2-3-12-4)6-9-7(8)11-10-6/h2-3H,1H3,(H,9,10,11).
What are the key properties of 5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole?
5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole has a molecular weight of 183.60 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 104791073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).