[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methanol

C15H16ClN5O — CID 53375664

IUPAC[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methanol
SMILESOCc1cn(CCCNc2ccnc3cc(Cl)ccc23)nn1
InChIInChI=1S/C15H16ClN5O/c16-11-2-3-13-14(4-6-18-15(13)8-11)17-5-1-7-21-9-12(10-22)19-20-21/h2-4,6,8-9,22H,1,5,7,10H2,(H,17,18)
InChIKeyUKTYTCVGAGWIDZ-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.47
Rot. Bonds6

About [1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methanol

[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methanol (PubChem CID 53375664) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is [1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methanol
PubChem CID53375664
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methanol
SMILESOCc1cn(CCCNc2ccnc3cc(Cl)ccc23)nn1
InChIInChI=1S/C15H16ClN5O/c16-11-2-3-13-14(4-6-18-15(13)8-11)17-5-1-7-21-9-12(10-22)19-20-21/h2-4,6,8-9,22H,1,5,7,10H2,(H,17,18)
InChIKeyUKTYTCVGAGWIDZ-UHFFFAOYSA-N
XLogP2.47
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methanol?
The IUPAC name of [1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methanol (CID 53375664) is [1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methanol is OCc1cn(CCCNc2ccnc3cc(Cl)ccc23)nn1.
What is the InChIKey of [1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methanol?
The InChIKey is UKTYTCVGAGWIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c16-11-2-3-13-14(4-6-18-15(13)8-11)17-5-1-7-21-9-12(10-22)19-20-21/h2-4,6,8-9,22H,1,5,7,10H2,(H,17,18).
What are the key properties of [1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methanol?
[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methanol has a molecular weight of 317.78 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methanol is sourced from PubChem (CID 53375664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).