2-[3,5-bis[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol

C28H33N5O3 — CID 170665416

IUPAC2-[3,5-bis[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol
SMILESCOc1cc(C2=CCNCC2)ccc1-c1nnc(-c2ccc(C3=CCNCC3)cc2OC)n1CCO
InChIInChI=1S/C28H33N5O3/c1-35-25-17-21(19-7-11-29-12-8-19)3-5-23(25)27-31-32-28(33(27)15-16-34)24-6-4-22(18-26(24)36-2)20-9-13-30-14-10-20/h3-7,9,17-18,29-30,34H,8,10-16H2,1-2H3
InChIKeyDFQUNBILIGXADY-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.38
Rot. Bonds8

About 2-[3,5-bis[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol

2-[3,5-bis[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol (PubChem CID 170665416) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[3,5-bis[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[3,5-bis[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol
PubChem CID170665416
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name2-[3,5-bis[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol
SMILESCOc1cc(C2=CCNCC2)ccc1-c1nnc(-c2ccc(C3=CCNCC3)cc2OC)n1CCO
InChIInChI=1S/C28H33N5O3/c1-35-25-17-21(19-7-11-29-12-8-19)3-5-23(25)27-31-32-28(33(27)15-16-34)24-6-4-22(18-26(24)36-2)20-9-13-30-14-10-20/h3-7,9,17-18,29-30,34H,8,10-16H2,1-2H3
InChIKeyDFQUNBILIGXADY-UHFFFAOYSA-N
XLogP3.38
TPSA93.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol?
The IUPAC name of 2-[3,5-bis[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol (CID 170665416) is 2-[3,5-bis[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol.
What is the SMILES notation for 2-[3,5-bis[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol?
The canonical SMILES for 2-[3,5-bis[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol is COc1cc(C2=CCNCC2)ccc1-c1nnc(-c2ccc(C3=CCNCC3)cc2OC)n1CCO.
What is the InChIKey of 2-[3,5-bis[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol?
The InChIKey is DFQUNBILIGXADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-35-25-17-21(19-7-11-29-12-8-19)3-5-23(25)27-31-32-28(33(27)15-16-34)24-6-4-22(18-26(24)36-2)20-9-13-30-14-10-20/h3-7,9,17-18,29-30,34H,8,10-16H2,1-2H3.
What are the key properties of 2-[3,5-bis[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol?
2-[3,5-bis[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol has a molecular weight of 487.60 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol is sourced from PubChem (CID 170665416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).