3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

C18H27N5O2 — CID 136779931

IUPAC3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCCN(CC)CCCNc1nnc(Cc2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C18H27N5O2/c1-4-23(5-2)12-6-11-19-18-20-17(24)16(21-22-18)13-14-7-9-15(25-3)10-8-14/h7-10H,4-6,11-13H2,1-3H3,(H2,19,20,22,24)
InChIKeyPNIZJVDKRRCPKJ-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.91
Rot. Bonds10

About 3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 136779931) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID136779931
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCCN(CC)CCCNc1nnc(Cc2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C18H27N5O2/c1-4-23(5-2)12-6-11-19-18-20-17(24)16(21-22-18)13-14-7-9-15(25-3)10-8-14/h7-10H,4-6,11-13H2,1-3H3,(H2,19,20,22,24)
InChIKeyPNIZJVDKRRCPKJ-UHFFFAOYSA-N
XLogP1.91
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.91
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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Related Compounds

3-[2-(4-chlorophenyl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136683773
6-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethylamino]-4H-1,2,4-triazin-5-one
CID 136780260
3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136780178
6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one
CID 136779629
3-(2,5-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561089
3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136779950
6-[(4-methoxyphenyl)methyl]-3-(4-propoxyanilino)-4H-1,2,4-triazin-5-one
CID 136778780
3-[2-(4-methoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one
CID 135476904
3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136779808
3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135399573
3-(azepan-1-yl)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779789
3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779562

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 136779931) is 3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is CCN(CC)CCCNc1nnc(Cc2ccc(OC)cc2)c(=O)[nH]1.
What is the InChIKey of 3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is PNIZJVDKRRCPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-4-23(5-2)12-6-11-19-18-20-17(24)16(21-22-18)13-14-7-9-15(25-3)10-8-14/h7-10H,4-6,11-13H2,1-3H3,(H2,19,20,22,24).
What are the key properties of 3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 345.45 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136779931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).