3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one

C14H14N4O2 — CID 162415034

IUPAC3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)Oc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIInChI=1S/C14H14N4O2/c1-8(2)20-13-10-6-4-3-5-9(10)7-11(15-13)12-16-14(19)18-17-12/h3-8H,1-2H3,(H2,16,17,18,19)
InChIKeySMMHPCZFSDSGPW-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.10
Rot. Bonds3

About 3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one

3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 162415034) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID162415034
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)Oc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIInChI=1S/C14H14N4O2/c1-8(2)20-13-10-6-4-3-5-9(10)7-11(15-13)12-16-14(19)18-17-12/h3-8H,1-2H3,(H2,16,17,18,19)
InChIKeySMMHPCZFSDSGPW-UHFFFAOYSA-N
XLogP2.10
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136596970
1-propan-2-yloxy-3-pyridin-4-ylisoquinoline
CID 58755524
1,3-di(propan-2-yloxy)isoquinoline
CID 68980683
1-propan-2-yloxyisoquinoline-3-carboxylic acid
CID 43166463
3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one
CID 137257118
tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 136597035
9-propan-2-yloxyanthracene
CID 13287348
6-propan-2-yloxyphenanthridine
CID 71037197
tert-butyl 3-[methyl-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
CID 136596958
oxo-bis[(3-phenylisoquinolin-1-yl)oxy]phosphanium
CID 174924369
5-(1-ethoxyisoquinolin-3-yl)-1,2,4-triazol-3-one
CID 156595841
propan-2-yl anthracene-9-carboxylate
CID 12646743

Frequently Asked Questions

What is the IUPAC name of 3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 162415034) is 3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one is CC(C)Oc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12.
What is the InChIKey of 3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is SMMHPCZFSDSGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-8(2)20-13-10-6-4-3-5-9(10)7-11(15-13)12-16-14(19)18-17-12/h3-8H,1-2H3,(H2,16,17,18,19).
What are the key properties of 3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 270.29 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 162415034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).