4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid

C17H14BrF3N4O2 — CID 173101374

IUPAC4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid
SMILESBrc1c(-c2cccnc2)ccc2c1nnn2CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13BrN4.C2HF3O2/c16-14-12(11-2-1-7-17-8-11)5-6-13-15(14)18-19-20(13)9-10-3-4-10;3-2(4,5)1(6)7/h1-2,5-8,10H,3-4,9H2;(H,6,7)
InChIKeyCSIKFQDZKHQAAX-UHFFFAOYSA-N
MW443.22 g/mol
LogP4.30
Rot. Bonds3

About 4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid

4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid (PubChem CID 173101374) has the molecular formula C17H14BrF3N4O2 and a molecular weight of 443.22 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid
PubChem CID173101374
Molecular FormulaC17H14BrF3N4O2
Molecular Weight443.22 g/mol
Exact Mass442.03
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid
SMILESBrc1c(-c2cccnc2)ccc2c1nnn2CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13BrN4.C2HF3O2/c16-14-12(11-2-1-7-17-8-11)5-6-13-15(14)18-19-20(13)9-10-3-4-10;3-2(4,5)1(6)7/h1-2,5-8,10H,3-4,9H2;(H,6,7)
InChIKeyCSIKFQDZKHQAAX-UHFFFAOYSA-N
XLogP4.30
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.22
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid (CID 173101374) is 4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid is Brc1c(-c2cccnc2)ccc2c1nnn2CC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid?
The InChIKey is CSIKFQDZKHQAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4.C2HF3O2/c16-14-12(11-2-1-7-17-8-11)5-6-13-15(14)18-19-20(13)9-10-3-4-10;3-2(4,5)1(6)7/h1-2,5-8,10H,3-4,9H2;(H,6,7).
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid?
4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid has a molecular weight of 443.22 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173101374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).