1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]-2,2,2-trifluoroethanol

C17H14BrF3N4O2 — CID 50996714

IUPAC1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]-2,2,2-trifluoroethanol
SMILESOC(c1ncccc1Oc1ccc2c(nnn2CC2CC2)c1Br)C(F)(F)F
InChIInChI=1S/C17H14BrF3N4O2/c18-13-11(6-5-10-14(13)23-24-25(10)8-9-3-4-9)27-12-2-1-7-22-15(12)16(26)17(19,20)21/h1-2,5-7,9,16,26H,3-4,8H2
InChIKeyIKMVUOSONWFUOK-UHFFFAOYSA-N
MW443.22 g/mol
LogP4.39
Rot. Bonds5

About 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]-2,2,2-trifluoroethanol

1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]-2,2,2-trifluoroethanol (PubChem CID 50996714) has the molecular formula C17H14BrF3N4O2 and a molecular weight of 443.22 g/mol. Its IUPAC name is 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]-2,2,2-trifluoroethanol
PubChem CID50996714
Molecular FormulaC17H14BrF3N4O2
Molecular Weight443.22 g/mol
Exact Mass442.03
IUPAC Name1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]-2,2,2-trifluoroethanol
SMILESOC(c1ncccc1Oc1ccc2c(nnn2CC2CC2)c1Br)C(F)(F)F
InChIInChI=1S/C17H14BrF3N4O2/c18-13-11(6-5-10-14(13)23-24-25(10)8-9-3-4-9)27-12-2-1-7-22-15(12)16(26)17(19,20)21/h1-2,5-7,9,16,26H,3-4,8H2
InChIKeyIKMVUOSONWFUOK-UHFFFAOYSA-N
XLogP4.39
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.22
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]-2,2,2-trifluoroethanol (CID 50996714) is 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]-2,2,2-trifluoroethanol is OC(c1ncccc1Oc1ccc2c(nnn2CC2CC2)c1Br)C(F)(F)F.
What is the InChIKey of 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]-2,2,2-trifluoroethanol?
The InChIKey is IKMVUOSONWFUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N4O2/c18-13-11(6-5-10-14(13)23-24-25(10)8-9-3-4-9)27-12-2-1-7-22-15(12)16(26)17(19,20)21/h1-2,5-7,9,16,26H,3-4,8H2.
What are the key properties of 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]-2,2,2-trifluoroethanol?
1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]-2,2,2-trifluoroethanol has a molecular weight of 443.22 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 50996714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).