2-[5-[2-(azocan-1-yl)ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol

C18H27N5O — CID 72912785

IUPAC2-[5-[2-(azocan-1-yl)ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol
SMILESOCCn1nc(-c2ccncc2)nc1CCN1CCCCCCC1
InChIInChI=1S/C18H27N5O/c24-15-14-23-17(8-13-22-11-4-2-1-3-5-12-22)20-18(21-23)16-6-9-19-10-7-16/h6-7,9-10,24H,1-5,8,11-15H2
InChIKeyNILQPPSFTGIGQW-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.14
Rot. Bonds6

About 2-[5-[2-(azocan-1-yl)ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol

2-[5-[2-(azocan-1-yl)ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol (PubChem CID 72912785) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[5-[2-(azocan-1-yl)ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[2-(azocan-1-yl)ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol
PubChem CID72912785
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name2-[5-[2-(azocan-1-yl)ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol
SMILESOCCn1nc(-c2ccncc2)nc1CCN1CCCCCCC1
InChIInChI=1S/C18H27N5O/c24-15-14-23-17(8-13-22-11-4-2-1-3-5-12-22)20-18(21-23)16-6-9-19-10-7-16/h6-7,9-10,24H,1-5,8,11-15H2
InChIKeyNILQPPSFTGIGQW-UHFFFAOYSA-N
XLogP2.14
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(azocan-1-yl)ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[5-[2-(azocan-1-yl)ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol (CID 72912785) is 2-[5-[2-(azocan-1-yl)ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[2-(azocan-1-yl)ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[2-(azocan-1-yl)ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol is OCCn1nc(-c2ccncc2)nc1CCN1CCCCCCC1.
What is the InChIKey of 2-[5-[2-(azocan-1-yl)ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol?
The InChIKey is NILQPPSFTGIGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c24-15-14-23-17(8-13-22-11-4-2-1-3-5-12-22)20-18(21-23)16-6-9-19-10-7-16/h6-7,9-10,24H,1-5,8,11-15H2.
What are the key properties of 2-[5-[2-(azocan-1-yl)ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol?
2-[5-[2-(azocan-1-yl)ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol has a molecular weight of 329.45 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(azocan-1-yl)ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 72912785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).