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

C9H11N3O — CID 61351300

IUPAC3-(furan-3-yl)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(-c2ccoc2)n[nH]1
InChIInChI=1S/C9H11N3O/c1-6(2)8-10-9(12-11-8)7-3-4-13-5-7/h3-6H,1-2H3,(H,10,11,12)
InChIKeyCFCNGOAQWVSCND-UHFFFAOYSA-N
MW177.21 g/mol
LogP2.19
Rot. Bonds2

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

3-(furan-3-yl)-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 61351300) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 3-(furan-3-yl)-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(furan-3-yl)-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID61351300
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name3-(furan-3-yl)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(-c2ccoc2)n[nH]1
InChIInChI=1S/C9H11N3O/c1-6(2)8-10-9(12-11-8)7-3-4-13-5-7/h3-6H,1-2H3,(H,10,11,12)
InChIKeyCFCNGOAQWVSCND-UHFFFAOYSA-N
XLogP2.19
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-yl)-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(furan-3-yl)-5-propan-2-yl-1H-1,2,4-triazole (CID 61351300) is 3-(furan-3-yl)-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(furan-3-yl)-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(furan-3-yl)-5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1nc(-c2ccoc2)n[nH]1.
What is the InChIKey of 3-(furan-3-yl)-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is CFCNGOAQWVSCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-6(2)8-10-9(12-11-8)7-3-4-13-5-7/h3-6H,1-2H3,(H,10,11,12).
What are the key properties of 3-(furan-3-yl)-5-propan-2-yl-1H-1,2,4-triazole?
3-(furan-3-yl)-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 177.21 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-yl)-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 61351300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).