[1-(4-bromo-3-chloro-2-pyridinyl)triazol-4-yl]-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)methanol

C16H12BrClN6OS — CID 142621319

IUPAC[1-(4-bromo-3-chloro-2-pyridinyl)triazol-4-yl]-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)methanol
SMILESOC(c1cn(-c2nccc(Br)c2Cl)nn1)c1c(C2CC2)sc2cncn12
InChIInChI=1S/C16H12BrClN6OS/c17-9-3-4-20-16(12(9)18)24-6-10(21-22-24)14(25)13-15(8-1-2-8)26-11-5-19-7-23(11)13/h3-8,14,25H,1-2H2
InChIKeyLUXCPABZSUMUPU-UHFFFAOYSA-N
MW451.74 g/mol
LogP3.75
Rot. Bonds4

About [1-(4-bromo-3-chloro-2-pyridinyl)triazol-4-yl]-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)methanol

[1-(4-bromo-3-chloro-2-pyridinyl)triazol-4-yl]-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)methanol (PubChem CID 142621319) has the molecular formula C16H12BrClN6OS and a molecular weight of 451.74 g/mol. Its IUPAC name is [1-(4-bromo-3-chloro-2-pyridinyl)triazol-4-yl]-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)methanol.

Molecular Properties

Compound Name[1-(4-bromo-3-chloro-2-pyridinyl)triazol-4-yl]-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)methanol
PubChem CID142621319
Molecular FormulaC16H12BrClN6OS
Molecular Weight451.74 g/mol
Exact Mass449.97
IUPAC Name[1-(4-bromo-3-chloro-2-pyridinyl)triazol-4-yl]-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)methanol
SMILESOC(c1cn(-c2nccc(Br)c2Cl)nn1)c1c(C2CC2)sc2cncn12
InChIInChI=1S/C16H12BrClN6OS/c17-9-3-4-20-16(12(9)18)24-6-10(21-22-24)14(25)13-15(8-1-2-8)26-11-5-19-7-23(11)13/h3-8,14,25H,1-2H2
InChIKeyLUXCPABZSUMUPU-UHFFFAOYSA-N
XLogP3.75
TPSA81.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.74
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-3-chloro-2-pyridinyl)triazol-4-yl]-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)methanol?
The IUPAC name of [1-(4-bromo-3-chloro-2-pyridinyl)triazol-4-yl]-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)methanol (CID 142621319) is [1-(4-bromo-3-chloro-2-pyridinyl)triazol-4-yl]-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)methanol.
What is the SMILES notation for [1-(4-bromo-3-chloro-2-pyridinyl)triazol-4-yl]-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)methanol?
The canonical SMILES for [1-(4-bromo-3-chloro-2-pyridinyl)triazol-4-yl]-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)methanol is OC(c1cn(-c2nccc(Br)c2Cl)nn1)c1c(C2CC2)sc2cncn12.
What is the InChIKey of [1-(4-bromo-3-chloro-2-pyridinyl)triazol-4-yl]-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)methanol?
The InChIKey is LUXCPABZSUMUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN6OS/c17-9-3-4-20-16(12(9)18)24-6-10(21-22-24)14(25)13-15(8-1-2-8)26-11-5-19-7-23(11)13/h3-8,14,25H,1-2H2.
What are the key properties of [1-(4-bromo-3-chloro-2-pyridinyl)triazol-4-yl]-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)methanol?
[1-(4-bromo-3-chloro-2-pyridinyl)triazol-4-yl]-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)methanol has a molecular weight of 451.74 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-3-chloro-2-pyridinyl)triazol-4-yl]-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)methanol is sourced from PubChem (CID 142621319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).