1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol

C18H19BrN4O2 — CID 67955509

IUPAC1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol
SMILESCc1ccc(C(C)O)c(Oc2ccc3c(nnn3CC3CC3)c2Br)n1
InChIInChI=1S/C18H19BrN4O2/c1-10-3-6-13(11(2)24)18(20-10)25-15-8-7-14-17(16(15)19)21-22-23(14)9-12-4-5-12/h3,6-8,11-12,24H,4-5,9H2,1-2H3
InChIKeyXMMHKINCISYYBE-UHFFFAOYSA-N
MW403.28 g/mol
LogP4.15
Rot. Bonds5

About 1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol

1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol (PubChem CID 67955509) has the molecular formula C18H19BrN4O2 and a molecular weight of 403.28 g/mol. Its IUPAC name is 1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol.

Molecular Properties

Compound Name1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol
PubChem CID67955509
Molecular FormulaC18H19BrN4O2
Molecular Weight403.28 g/mol
Exact Mass402.07
IUPAC Name1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol
SMILESCc1ccc(C(C)O)c(Oc2ccc3c(nnn3CC3CC3)c2Br)n1
InChIInChI=1S/C18H19BrN4O2/c1-10-3-6-13(11(2)24)18(20-10)25-15-8-7-14-17(16(15)19)21-22-23(14)9-12-4-5-12/h3,6-8,11-12,24H,4-5,9H2,1-2H3
InChIKeyXMMHKINCISYYBE-UHFFFAOYSA-N
XLogP4.15
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol?
The IUPAC name of 1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol (CID 67955509) is 1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol.
What is the SMILES notation for 1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol?
The canonical SMILES for 1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol is Cc1ccc(C(C)O)c(Oc2ccc3c(nnn3CC3CC3)c2Br)n1.
What is the InChIKey of 1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol?
The InChIKey is XMMHKINCISYYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O2/c1-10-3-6-13(11(2)24)18(20-10)25-15-8-7-14-17(16(15)19)21-22-23(14)9-12-4-5-12/h3,6-8,11-12,24H,4-5,9H2,1-2H3.
What are the key properties of 1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol?
1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol has a molecular weight of 403.28 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol is sourced from PubChem (CID 67955509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).