1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile

C9H10N6O — CID 36817486

IUPAC1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCCCc1noc(Cn2cnc(C#N)n2)n1
InChIInChI=1S/C9H10N6O/c1-2-3-7-12-9(16-14-7)5-15-6-11-8(4-10)13-15/h6H,2-3,5H2,1H3
InChIKeyHQRDULKODVGIMD-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.53
Rot. Bonds4

About 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile

1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 36817486) has the molecular formula C9H10N6O and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID36817486
Molecular FormulaC9H10N6O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCCCc1noc(Cn2cnc(C#N)n2)n1
InChIInChI=1S/C9H10N6O/c1-2-3-7-12-9(16-14-7)5-15-6-11-8(4-10)13-15/h6H,2-3,5H2,1H3
InChIKeyHQRDULKODVGIMD-UHFFFAOYSA-N
XLogP0.53
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-Methylpropyl)-5-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 53589615
3-Propyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 56780629
3-Tert-butyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 56780630
1-[2-(5-Methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 72124030
3-(2-methoxyethyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1,2,4-oxadiazole
CID 50984138
5-[(3,5-Diethyl-1,2,4-triazol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole
CID 71974197
Methyl 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 72017912
1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 72114166
N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
CID 124214405
N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide
CID 124216655
N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(3-methyl-4H-1,2,4-triazol-4-yl)ethanamine
CID 129611417
5-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 132305722

Frequently Asked Questions

What is the IUPAC name of 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile (CID 36817486) is 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile is CCCc1noc(Cn2cnc(C#N)n2)n1.
What is the InChIKey of 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is HQRDULKODVGIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O/c1-2-3-7-12-9(16-14-7)5-15-6-11-8(4-10)13-15/h6H,2-3,5H2,1H3.
What are the key properties of 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile?
1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 218.22 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 36817486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).