(2,5-dibromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanol

C13H9Br2N3OS — CID 107969903

IUPAC(2,5-dibromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanol
SMILESOC(c1cc(Br)sc1Br)c1cnnn1-c1ccccc1
InChIInChI=1S/C13H9Br2N3OS/c14-11-6-9(13(15)20-11)12(19)10-7-16-17-18(10)8-4-2-1-3-5-8/h1-7,12,19H
InChIKeyAKRHATYDDYECTO-UHFFFAOYSA-N
MW415.11 g/mol
LogP3.94
Rot. Bonds3

About (2,5-dibromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanol

(2,5-dibromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanol (PubChem CID 107969903) has the molecular formula C13H9Br2N3OS and a molecular weight of 415.11 g/mol. Its IUPAC name is (2,5-dibromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(2,5-dibromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanol
PubChem CID107969903
Molecular FormulaC13H9Br2N3OS
Molecular Weight415.11 g/mol
Exact Mass412.88
IUPAC Name(2,5-dibromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanol
SMILESOC(c1cc(Br)sc1Br)c1cnnn1-c1ccccc1
InChIInChI=1S/C13H9Br2N3OS/c14-11-6-9(13(15)20-11)12(19)10-7-16-17-18(10)8-4-2-1-3-5-8/h1-7,12,19H
InChIKeyAKRHATYDDYECTO-UHFFFAOYSA-N
XLogP3.94
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.11
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,5-dibromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanol?
The IUPAC name of (2,5-dibromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanol (CID 107969903) is (2,5-dibromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanol.
What is the SMILES notation for (2,5-dibromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanol?
The canonical SMILES for (2,5-dibromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanol is OC(c1cc(Br)sc1Br)c1cnnn1-c1ccccc1.
What is the InChIKey of (2,5-dibromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanol?
The InChIKey is AKRHATYDDYECTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N3OS/c14-11-6-9(13(15)20-11)12(19)10-7-16-17-18(10)8-4-2-1-3-5-8/h1-7,12,19H.
What are the key properties of (2,5-dibromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanol?
(2,5-dibromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanol has a molecular weight of 415.11 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanol is sourced from PubChem (CID 107969903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).