5-[5-[(E)-3-amino-4-ethenyliminobut-2-enyl]thiophen-2-yl]-2H-triazol-4-amine

C12H14N6S — CID 170148140

IUPAC5-[5-[(E)-3-amino-4-ethenyliminobut-2-enyl]thiophen-2-yl]-2H-triazol-4-amine
SMILESC=C/N=C/C(N)=C\Cc1ccc(-c2n[nH]nc2N)s1
InChIInChI=1S/C12H14N6S/c1-2-15-7-8(13)3-4-9-5-6-10(19-9)11-12(14)17-18-16-11/h2-3,5-7H,1,4,13H2,(H3,14,16,17,18)/b8-3+,15-7+
InChIKeyFAHKAHGBEVDZPG-VYUMVPQZSA-N
MW274.35 g/mol
LogP1.71
Rot. Bonds5

About 5-[5-[(E)-3-amino-4-ethenyliminobut-2-enyl]thiophen-2-yl]-2H-triazol-4-amine

5-[5-[(E)-3-amino-4-ethenyliminobut-2-enyl]thiophen-2-yl]-2H-triazol-4-amine (PubChem CID 170148140) has the molecular formula C12H14N6S and a molecular weight of 274.35 g/mol. Its IUPAC name is 5-[5-[(E)-3-amino-4-ethenyliminobut-2-enyl]thiophen-2-yl]-2H-triazol-4-amine.

Molecular Properties

Compound Name5-[5-[(E)-3-amino-4-ethenyliminobut-2-enyl]thiophen-2-yl]-2H-triazol-4-amine
PubChem CID170148140
Molecular FormulaC12H14N6S
Molecular Weight274.35 g/mol
Exact Mass274.10
IUPAC Name5-[5-[(E)-3-amino-4-ethenyliminobut-2-enyl]thiophen-2-yl]-2H-triazol-4-amine
SMILESC=C/N=C/C(N)=C\Cc1ccc(-c2n[nH]nc2N)s1
InChIInChI=1S/C12H14N6S/c1-2-15-7-8(13)3-4-9-5-6-10(19-9)11-12(14)17-18-16-11/h2-3,5-7H,1,4,13H2,(H3,14,16,17,18)/b8-3+,15-7+
InChIKeyFAHKAHGBEVDZPG-VYUMVPQZSA-N
XLogP1.71
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-3-amino-4-ethenyliminobut-2-enyl]thiophen-2-yl]-2H-triazol-4-amine?
The IUPAC name of 5-[5-[(E)-3-amino-4-ethenyliminobut-2-enyl]thiophen-2-yl]-2H-triazol-4-amine (CID 170148140) is 5-[5-[(E)-3-amino-4-ethenyliminobut-2-enyl]thiophen-2-yl]-2H-triazol-4-amine.
What is the SMILES notation for 5-[5-[(E)-3-amino-4-ethenyliminobut-2-enyl]thiophen-2-yl]-2H-triazol-4-amine?
The canonical SMILES for 5-[5-[(E)-3-amino-4-ethenyliminobut-2-enyl]thiophen-2-yl]-2H-triazol-4-amine is C=C/N=C/C(N)=C\Cc1ccc(-c2n[nH]nc2N)s1.
What is the InChIKey of 5-[5-[(E)-3-amino-4-ethenyliminobut-2-enyl]thiophen-2-yl]-2H-triazol-4-amine?
The InChIKey is FAHKAHGBEVDZPG-VYUMVPQZSA-N. The full InChI is InChI=1S/C12H14N6S/c1-2-15-7-8(13)3-4-9-5-6-10(19-9)11-12(14)17-18-16-11/h2-3,5-7H,1,4,13H2,(H3,14,16,17,18)/b8-3+,15-7+.
What are the key properties of 5-[5-[(E)-3-amino-4-ethenyliminobut-2-enyl]thiophen-2-yl]-2H-triazol-4-amine?
5-[5-[(E)-3-amino-4-ethenyliminobut-2-enyl]thiophen-2-yl]-2H-triazol-4-amine has a molecular weight of 274.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-3-amino-4-ethenyliminobut-2-enyl]thiophen-2-yl]-2H-triazol-4-amine is sourced from PubChem (CID 170148140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).