[5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride

C13H19ClN6O2S — CID 154903956

IUPAC[5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESC=CCn1c(CN)nnc1SCc1noc(C2CCCO2)n1.Cl
InChIInChI=1S/C13H18N6O2S.ClH/c1-2-5-19-11(7-14)16-17-13(19)22-8-10-15-12(21-18-10)9-4-3-6-20-9;/h2,9H,1,3-8,14H2;1H
InChIKeyXRHOMHJMFATKLI-UHFFFAOYSA-N
MW358.86 g/mol
LogP1.87
Rot. Bonds7

About [5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride

[5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride (PubChem CID 154903956) has the molecular formula C13H19ClN6O2S and a molecular weight of 358.86 g/mol. Its IUPAC name is [5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
PubChem CID154903956
Molecular FormulaC13H19ClN6O2S
Molecular Weight358.86 g/mol
Exact Mass358.10
IUPAC Name[5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESC=CCn1c(CN)nnc1SCc1noc(C2CCCO2)n1.Cl
InChIInChI=1S/C13H18N6O2S.ClH/c1-2-5-19-11(7-14)16-17-13(19)22-8-10-15-12(21-18-10)9-4-3-6-20-9;/h2,9H,1,3-8,14H2;1H
InChIKeyXRHOMHJMFATKLI-UHFFFAOYSA-N
XLogP1.87
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.86
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904100
5-[(2R)-oxolan-2-yl]-3-prop-2-enyl-1,2,4-oxadiazole
CID 130611413
[5-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 121496539
[4-ethyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313954
5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
CID 121494702
[4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 55204681
[4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 121499107
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 60564931
[5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine
CID 122570198
acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine
CID 154904889
4-[1-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]morpholine
CID 91837402
(E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine
CID 26334682

Frequently Asked Questions

What is the IUPAC name of [5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The IUPAC name of [5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride (CID 154903956) is [5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The canonical SMILES for [5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride is C=CCn1c(CN)nnc1SCc1noc(C2CCCO2)n1.Cl.
What is the InChIKey of [5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The InChIKey is XRHOMHJMFATKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2S.ClH/c1-2-5-19-11(7-14)16-17-13(19)22-8-10-15-12(21-18-10)9-4-3-6-20-9;/h2,9H,1,3-8,14H2;1H.
What are the key properties of [5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride?
[5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride has a molecular weight of 358.86 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 154903956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).