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

C16H15BrN4O2 — CID 50996543

IUPAC[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]methanol
SMILESOCc1ncccc1Oc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C16H15BrN4O2/c17-15-14(23-13-2-1-7-18-11(13)9-22)6-5-12-16(15)19-20-21(12)8-10-3-4-10/h1-2,5-7,10,22H,3-4,8-9H2
InChIKeyKUNBGRLAJJNEDQ-UHFFFAOYSA-N
MW375.23 g/mol
LogP3.28
Rot. Bonds5

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

[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]methanol (PubChem CID 50996543) has the molecular formula C16H15BrN4O2 and a molecular weight of 375.23 g/mol. Its IUPAC name is [3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]methanol.

Molecular Properties

Compound Name[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]methanol
PubChem CID50996543
Molecular FormulaC16H15BrN4O2
Molecular Weight375.23 g/mol
Exact Mass374.04
IUPAC Name[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]methanol
SMILESOCc1ncccc1Oc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C16H15BrN4O2/c17-15-14(23-13-2-1-7-18-11(13)9-22)6-5-12-16(15)19-20-21(12)8-10-3-4-10/h1-2,5-7,10,22H,3-4,8-9H2
InChIKeyKUNBGRLAJJNEDQ-UHFFFAOYSA-N
XLogP3.28
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]methanol?
The IUPAC name of [3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]methanol (CID 50996543) is [3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]methanol.
What is the SMILES notation for [3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]methanol?
The canonical SMILES for [3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]methanol is OCc1ncccc1Oc1ccc2c(nnn2CC2CC2)c1Br.
What is the InChIKey of [3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]methanol?
The InChIKey is KUNBGRLAJJNEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2/c17-15-14(23-13-2-1-7-18-11(13)9-22)6-5-12-16(15)19-20-21(12)8-10-3-4-10/h1-2,5-7,10,22H,3-4,8-9H2.
What are the key properties of [3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]methanol?
[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]methanol has a molecular weight of 375.23 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]methanol is sourced from PubChem (CID 50996543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).