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

C14H16N6OS2 — CID 99842213

About 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

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 (PubChem CID 99842213) has the molecular formula C14H16N6OS2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 99842213
• Molecular Formula: C14H16N6OS2
• Molecular Weight: 348.46 g/mol
• Exact Mass: 348.08
• IUPAC Name: 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
• SMILES: C=CCn1c(SCc2nc(N(C)C)no2)nnc1-c1cccs1
• InChI: InChI=1S/C14H16N6OS2/c1-4-7-20-12(10-6-5-8-22-10)16-17-14(20)23-9-11-15-13(18-21-11)19(2)3/h4-6,8H,1,7,9H2,2-3H3
• InChIKey: BTTHVLJZQDOLKQ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 72.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.46
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCn1c(SCc2nc(N(C)C)no2)nnc1-c1cccs1.

What is the InChIKey of 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?

The InChIKey is BTTHVLJZQDOLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6OS2/c1-4-7-20-12(10-6-5-8-22-10)16-17-14(20)23-9-11-15-13(18-21-11)19(2)3/h4-6,8H,1,7,9H2,2-3H3.

What are the key properties of 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?

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 has a molecular weight of 348.46 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 99842213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).