(2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone

C8H5Br2N3OS — CID 107967814

IUPAC(2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C8H5Br2N3OS/c1-13-5(3-11-12-13)7(14)4-2-6(9)15-8(4)10/h2-3H,1H3
InChIKeyWJRKNYHCDZFKON-UHFFFAOYSA-N
MW351.02 g/mol
LogP2.63
Rot. Bonds2

About (2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone

(2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone (PubChem CID 107967814) has the molecular formula C8H5Br2N3OS and a molecular weight of 351.02 g/mol. Its IUPAC name is (2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone
PubChem CID107967814
Molecular FormulaC8H5Br2N3OS
Molecular Weight351.02 g/mol
Exact Mass348.85
IUPAC Name(2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C8H5Br2N3OS/c1-13-5(3-11-12-13)7(14)4-2-6(9)15-8(4)10/h2-3H,1H3
InChIKeyWJRKNYHCDZFKON-UHFFFAOYSA-N
XLogP2.63
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.02
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone?
The IUPAC name of (2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone (CID 107967814) is (2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone.
What is the SMILES notation for (2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone?
The canonical SMILES for (2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone is Cn1nncc1C(=O)c1cc(Br)sc1Br.
What is the InChIKey of (2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone?
The InChIKey is WJRKNYHCDZFKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2N3OS/c1-13-5(3-11-12-13)7(14)4-2-6(9)15-8(4)10/h2-3H,1H3.
What are the key properties of (2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone?
(2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone has a molecular weight of 351.02 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 107967814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).