3-[1-(propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C14H15N5O — CID 166631100

IUPAC3-[1-(propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)Nc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIInChI=1S/C14H15N5O/c1-8(2)15-12-10-6-4-3-5-9(10)7-11(16-12)13-17-14(20)19-18-13/h3-8H,1-2H3,(H,15,16)(H2,17,18,19,20)
InChIKeyYWJWDUDJFCEAHB-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.13
Rot. Bonds3

About 3-[1-(propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-(propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 166631100) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 3-[1-(propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID166631100
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name3-[1-(propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)Nc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIInChI=1S/C14H15N5O/c1-8(2)15-12-10-6-4-3-5-9(10)7-11(16-12)13-17-14(20)19-18-13/h3-8H,1-2H3,(H,15,16)(H2,17,18,19,20)
InChIKeyYWJWDUDJFCEAHB-UHFFFAOYSA-N
XLogP2.13
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 166631100) is 3-[1-(propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is CC(C)Nc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12.
What is the InChIKey of 3-[1-(propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is YWJWDUDJFCEAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-8(2)15-12-10-6-4-3-5-9(10)7-11(16-12)13-17-14(20)19-18-13/h3-8H,1-2H3,(H,15,16)(H2,17,18,19,20).
What are the key properties of 3-[1-(propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-(propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 269.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(propan-2-ylamino)isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 166631100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).