1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol

C13H13N5O — CID 106538776

IUPAC1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol
SMILESOc1ccc2ccnc(NCCc3ncn[nH]3)c2c1
InChIInChI=1S/C13H13N5O/c19-10-2-1-9-3-5-14-13(11(9)7-10)15-6-4-12-16-8-17-18-12/h1-3,5,7-8,19H,4,6H2,(H,14,15)(H,16,17,18)
InChIKeyXEABLQQARCWNBA-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.71
Rot. Bonds4

About 1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol

1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol (PubChem CID 106538776) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol.

Molecular Properties

Compound Name1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol
PubChem CID106538776
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol
SMILESOc1ccc2ccnc(NCCc3ncn[nH]3)c2c1
InChIInChI=1S/C13H13N5O/c19-10-2-1-9-3-5-14-13(11(9)7-10)15-6-4-12-16-8-17-18-12/h1-3,5,7-8,19H,4,6H2,(H,14,15)(H,16,17,18)
InChIKeyXEABLQQARCWNBA-UHFFFAOYSA-N
XLogP1.71
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-pyridin-3-ylethylamino)isoquinolin-7-ol
CID 106537689
1-[2-(cyclopenten-1-yl)ethylamino]isoquinolin-7-ol
CID 106177647
6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine
CID 106538773
3-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrazin-2-amine
CID 106195203
3-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 64530464
N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide
CID 106537595
1-(5-methylhexylamino)isoquinolin-7-ol
CID 106539204
1-(1H-pyrazol-4-ylmethylamino)isoquinolin-7-ol
CID 106537754
1-[2-(azepan-1-yl)ethylamino]isoquinolin-7-ol
CID 106537916
3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea
CID 106539324
3,5,6-trichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 106195168
N,N-diethyl-3-[(7-hydroxyisoquinolin-1-yl)amino]propanamide
CID 106537734

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol?
The IUPAC name of 1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol (CID 106538776) is 1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol.
What is the SMILES notation for 1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol?
The canonical SMILES for 1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol is Oc1ccc2ccnc(NCCc3ncn[nH]3)c2c1.
What is the InChIKey of 1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol?
The InChIKey is XEABLQQARCWNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c19-10-2-1-9-3-5-14-13(11(9)7-10)15-6-4-12-16-8-17-18-12/h1-3,5,7-8,19H,4,6H2,(H,14,15)(H,16,17,18).
What are the key properties of 1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol?
1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol has a molecular weight of 255.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol is sourced from PubChem (CID 106538776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).