N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine

C10H7Cl2N3S — CID 65473505

IUPACN-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
SMILESCC#CCNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C10H7Cl2N3S/c1-2-3-4-13-8-6(11)5-7(12)9-10(8)15-16-14-9/h5,13H,4H2,1H3
InChIKeyDAEQWBKRGVIQKG-UHFFFAOYSA-N
MW272.16 g/mol
LogP3.43
Rot. Bonds2

About N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine

N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine (PubChem CID 65473505) has the molecular formula C10H7Cl2N3S and a molecular weight of 272.16 g/mol. Its IUPAC name is N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound NameN-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
PubChem CID65473505
Molecular FormulaC10H7Cl2N3S
Molecular Weight272.16 g/mol
Exact Mass270.97
IUPAC NameN-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
SMILESCC#CCNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C10H7Cl2N3S/c1-2-3-4-13-8-6(11)5-7(12)9-10(8)15-16-14-9/h5,13H,4H2,1H3
InChIKeyDAEQWBKRGVIQKG-UHFFFAOYSA-N
XLogP3.43
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine (CID 65473505) is N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine is CC#CCNc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The InChIKey is DAEQWBKRGVIQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3S/c1-2-3-4-13-8-6(11)5-7(12)9-10(8)15-16-14-9/h5,13H,4H2,1H3.
What are the key properties of N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine has a molecular weight of 272.16 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65473505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).