1-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol

C17H16ClN3O2 — CID 42634126

IUPAC1-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol
SMILESOCC(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIInChI=1S/C17H16ClN3O2/c18-12-5-3-11(4-6-12)17(7-8-17)16-20-19-15-13(14(23)10-22)2-1-9-21(15)16/h1-6,9,14,22-23H,7-8,10H2
InChIKeyPRJPNUKRHKIXDU-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.49
Rot. Bonds4

About 1-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol

1-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol (PubChem CID 42634126) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 1-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol
PubChem CID42634126
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name1-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol
SMILESOCC(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIInChI=1S/C17H16ClN3O2/c18-12-5-3-11(4-6-12)17(7-8-17)16-20-19-15-13(14(23)10-22)2-1-9-21(15)16/h1-6,9,14,22-23H,7-8,10H2
InChIKeyPRJPNUKRHKIXDU-UHFFFAOYSA-N
XLogP2.49
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol?
The IUPAC name of 1-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol (CID 42634126) is 1-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol?
The canonical SMILES for 1-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol is OCC(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.
What is the InChIKey of 1-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol?
The InChIKey is PRJPNUKRHKIXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c18-12-5-3-11(4-6-12)17(7-8-17)16-20-19-15-13(14(23)10-22)2-1-9-21(15)16/h1-6,9,14,22-23H,7-8,10H2.
What are the key properties of 1-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol?
1-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol has a molecular weight of 329.79 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethane-1,2-diol is sourced from PubChem (CID 42634126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).