6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one

C21H26N6O2 — CID 136779463

IUPAC6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one
SMILESCCCN1CCN(c2ccc(Nc3nnc(Cc4ccco4)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C21H26N6O2/c1-2-9-26-10-12-27(13-11-26)17-7-5-16(6-8-17)22-21-23-20(28)19(24-25-21)15-18-4-3-14-29-18/h3-8,14H,2,9-13,15H2,1H3,(H2,22,23,25,28)
InChIKeyDMSNJSRIPUXAFA-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.62
Rot. Bonds7

About 6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one

6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one (PubChem CID 136779463) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one
PubChem CID136779463
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one
SMILESCCCN1CCN(c2ccc(Nc3nnc(Cc4ccco4)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C21H26N6O2/c1-2-9-26-10-12-27(13-11-26)17-7-5-16(6-8-17)22-21-23-20(28)19(24-25-21)15-18-4-3-14-29-18/h3-8,14H,2,9-13,15H2,1H3,(H2,22,23,25,28)
InChIKeyDMSNJSRIPUXAFA-UHFFFAOYSA-N
XLogP2.62
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one
CID 136779454
3-[4-(dimethylamino)anilino]-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778903
3-(2-ethylanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 135721958
6-(furan-2-ylmethyl)-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one
CID 135681439
3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 135582129
6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136683658
3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136683781
6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136683660
6-(furan-2-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-4H-1,2,4-triazin-5-one
CID 136780272
6-benzyl-3-(furan-2-ylmethylamino)-4H-1,2,4-triazin-5-one
CID 135510455
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136780407
6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167968460

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one (CID 136779463) is 6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one is CCCN1CCN(c2ccc(Nc3nnc(Cc4ccco4)c(=O)[nH]3)cc2)CC1.
What is the InChIKey of 6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one?
The InChIKey is DMSNJSRIPUXAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-2-9-26-10-12-27(13-11-26)17-7-5-16(6-8-17)22-21-23-20(28)19(24-25-21)15-18-4-3-14-29-18/h3-8,14H,2,9-13,15H2,1H3,(H2,22,23,25,28).
What are the key properties of 6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one?
6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one has a molecular weight of 394.48 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethyl)-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136779463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).