6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one

C21H23N5O — CID 136683658

IUPAC6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccc(CN3CCCC3)cc2)nnc1Cc1ccccc1
InChIInChI=1S/C21H23N5O/c27-20-19(14-16-6-2-1-3-7-16)24-25-21(23-20)22-18-10-8-17(9-11-18)15-26-12-4-5-13-26/h1-3,6-11H,4-5,12-15H2,(H2,22,23,25,27)
InChIKeyDRKDACGKJVDLBS-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.10
Rot. Bonds6

About 6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one

6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one (PubChem CID 136683658) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
PubChem CID136683658
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccc(CN3CCCC3)cc2)nnc1Cc1ccccc1
InChIInChI=1S/C21H23N5O/c27-20-19(14-16-6-2-1-3-7-16)24-25-21(23-20)22-18-10-8-17(9-11-18)15-26-12-4-5-13-26/h1-3,6-11H,4-5,12-15H2,(H2,22,23,25,27)
InChIKeyDRKDACGKJVDLBS-UHFFFAOYSA-N
XLogP3.10
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136683660
6-benzyl-3-hydrazinyl-4H-1,2,4-triazin-5-one
CID 135408009
6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one
CID 135582178
2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136683639
6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one
CID 136779382
3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561047
6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
CID 135561158
3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561027
6-[(4-methoxyphenyl)methyl]-3-(4-propoxyanilino)-4H-1,2,4-triazin-5-one
CID 136778780
3-(3,4-dimethoxyanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561081
6-benzyl-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135544495
1-benzylazepane
CID 10954328

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one (CID 136683658) is 6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one is O=c1[nH]c(Nc2ccc(CN3CCCC3)cc2)nnc1Cc1ccccc1.
What is the InChIKey of 6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one?
The InChIKey is DRKDACGKJVDLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c27-20-19(14-16-6-2-1-3-7-16)24-25-21(23-20)22-18-10-8-17(9-11-18)15-26-12-4-5-13-26/h1-3,6-11H,4-5,12-15H2,(H2,22,23,25,27).
What are the key properties of 6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one?
6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one has a molecular weight of 361.45 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136683658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).