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

C18H17F3N4O2 — CID 67955376

IUPAC1-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol
SMILESCC(O)c1cccnc1Oc1ccc2c(nnn2CC2CC2)c1C(F)(F)F
InChIInChI=1S/C18H17F3N4O2/c1-10(26)12-3-2-8-22-17(12)27-14-7-6-13-16(15(14)18(19,20)21)23-24-25(13)9-11-4-5-11/h2-3,6-8,10-11,26H,4-5,9H2,1H3
InChIKeyYAIYGBBYSUVPGU-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.10
Rot. Bonds5

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

1-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol (PubChem CID 67955376) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 1-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol.

Molecular Properties

Compound Name1-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol
PubChem CID67955376
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name1-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol
SMILESCC(O)c1cccnc1Oc1ccc2c(nnn2CC2CC2)c1C(F)(F)F
InChIInChI=1S/C18H17F3N4O2/c1-10(26)12-3-2-8-22-17(12)27-14-7-6-13-16(15(14)18(19,20)21)23-24-25(13)9-11-4-5-11/h2-3,6-8,10-11,26H,4-5,9H2,1H3
InChIKeyYAIYGBBYSUVPGU-UHFFFAOYSA-N
XLogP4.10
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol?
The IUPAC name of 1-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol (CID 67955376) is 1-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol.
What is the SMILES notation for 1-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol?
The canonical SMILES for 1-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol is CC(O)c1cccnc1Oc1ccc2c(nnn2CC2CC2)c1C(F)(F)F.
What is the InChIKey of 1-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol?
The InChIKey is YAIYGBBYSUVPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-10(26)12-3-2-8-22-17(12)27-14-7-6-13-16(15(14)18(19,20)21)23-24-25(13)9-11-4-5-11/h2-3,6-8,10-11,26H,4-5,9H2,1H3.
What are the key properties of 1-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol?
1-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol has a molecular weight of 378.35 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol is sourced from PubChem (CID 67955376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).