5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

C11H15N7O2S — CID 121494702

IUPAC5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
SMILESC=CCn1c(CN)nnc1SCc1nc(C(=O)NC)no1
InChIInChI=1S/C11H15N7O2S/c1-3-4-18-7(5-12)15-16-11(18)21-6-8-14-9(17-20-8)10(19)13-2/h3H,1,4-6,12H2,2H3,(H,13,19)
InChIKeyCETHLEDJJMYLBS-UHFFFAOYSA-N
MW309.36 g/mol
LogP-0.04
Rot. Bonds7

About 5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide (PubChem CID 121494702) has the molecular formula C11H15N7O2S and a molecular weight of 309.36 g/mol. Its IUPAC name is 5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
PubChem CID121494702
Molecular FormulaC11H15N7O2S
Molecular Weight309.36 g/mol
Exact Mass309.10
IUPAC Name5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
SMILESC=CCn1c(CN)nnc1SCc1nc(C(=O)NC)no1
InChIInChI=1S/C11H15N7O2S/c1-3-4-18-7(5-12)15-16-11(18)21-6-8-14-9(17-20-8)10(19)13-2/h3H,1,4-6,12H2,2H3,(H,13,19)
InChIKeyCETHLEDJJMYLBS-UHFFFAOYSA-N
XLogP-0.04
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide;hydrochloride
CID 154905824
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
[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313722
[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
[4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 121499107
[5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine
CID 122570198
methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 1180341
ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716650
5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 39064805
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 63314004
N,N-dimethyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-amine
CID 99842213
5-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 78850747

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide (CID 121494702) is 5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide is C=CCn1c(CN)nnc1SCc1nc(C(=O)NC)no1.
What is the InChIKey of 5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is CETHLEDJJMYLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2S/c1-3-4-18-7(5-12)15-16-11(18)21-6-8-14-9(17-20-8)10(19)13-2/h3H,1,4-6,12H2,2H3,(H,13,19).
What are the key properties of 5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide?
5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 309.36 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 121494702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).