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

C28H34ClN5O3 — CID 170665406

IUPAC2-[3,5-bis[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;hydrochloride
SMILESCOc1cc(-c2nnc(-c3ccc(C4=CCNCC4)c(OC)c3)n2CCO)ccc1C1=CCNCC1.Cl
InChIInChI=1S/C28H33N5O3.ClH/c1-35-25-17-21(3-5-23(25)19-7-11-29-12-8-19)27-31-32-28(33(27)15-16-34)22-4-6-24(26(18-22)36-2)20-9-13-30-14-10-20;/h3-7,9,17-18,29-30,34H,8,10-16H2,1-2H3;1H
InChIKeyCCVDVLBOSVQKIP-UHFFFAOYSA-N
MW524.07 g/mol
LogP3.80
Rot. Bonds8

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

2-[3,5-bis[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;hydrochloride (PubChem CID 170665406) has the molecular formula C28H34ClN5O3 and a molecular weight of 524.07 g/mol. Its IUPAC name is 2-[3,5-bis[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[3,5-bis[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;hydrochloride
PubChem CID170665406
Molecular FormulaC28H34ClN5O3
Molecular Weight524.07 g/mol
Exact Mass523.24
IUPAC Name2-[3,5-bis[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;hydrochloride
SMILESCOc1cc(-c2nnc(-c3ccc(C4=CCNCC4)c(OC)c3)n2CCO)ccc1C1=CCNCC1.Cl
InChIInChI=1S/C28H33N5O3.ClH/c1-35-25-17-21(3-5-23(25)19-7-11-29-12-8-19)27-31-32-28(33(27)15-16-34)22-4-6-24(26(18-22)36-2)20-9-13-30-14-10-20;/h3-7,9,17-18,29-30,34H,8,10-16H2,1-2H3;1H
InChIKeyCCVDVLBOSVQKIP-UHFFFAOYSA-N
XLogP3.80
TPSA93.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.07
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3,5-bis[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;hydrochloride?
The IUPAC name of 2-[3,5-bis[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;hydrochloride (CID 170665406) is 2-[3,5-bis[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[3,5-bis[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[3,5-bis[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;hydrochloride is COc1cc(-c2nnc(-c3ccc(C4=CCNCC4)c(OC)c3)n2CCO)ccc1C1=CCNCC1.Cl.
What is the InChIKey of 2-[3,5-bis[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;hydrochloride?
The InChIKey is CCVDVLBOSVQKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3.ClH/c1-35-25-17-21(3-5-23(25)19-7-11-29-12-8-19)27-31-32-28(33(27)15-16-34)22-4-6-24(26(18-22)36-2)20-9-13-30-14-10-20;/h3-7,9,17-18,29-30,34H,8,10-16H2,1-2H3;1H.
What are the key properties of 2-[3,5-bis[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;hydrochloride?
2-[3,5-bis[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;hydrochloride has a molecular weight of 524.07 g/mol, XLogP of 3.80, 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[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;hydrochloride is sourced from PubChem (CID 170665406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).