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

C21H22FN5O — CID 136683660

IUPAC6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccc(CN3CCCC3)cc2)nnc1Cc1ccc(F)cc1
InChIInChI=1S/C21H22FN5O/c22-17-7-3-15(4-8-17)13-19-20(28)24-21(26-25-19)23-18-9-5-16(6-10-18)14-27-11-1-2-12-27/h3-10H,1-2,11-14H2,(H2,23,24,26,28)
InChIKeyMBBXACKZYMXDHD-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.23
Rot. Bonds6

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

6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one (PubChem CID 136683660) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
PubChem CID136683660
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccc(CN3CCCC3)cc2)nnc1Cc1ccc(F)cc1
InChIInChI=1S/C21H22FN5O/c22-17-7-3-15(4-8-17)13-19-20(28)24-21(26-25-19)23-18-9-5-16(6-10-18)14-27-11-1-2-12-27/h3-10H,1-2,11-14H2,(H2,23,24,26,28)
InChIKeyMBBXACKZYMXDHD-UHFFFAOYSA-N
XLogP3.23
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136683658
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
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
3-(butan-2-ylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779722
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-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561027
6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
CID 135561155
3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136778560
6-[(4-methoxyphenyl)methyl]-3-(4-propoxyanilino)-4H-1,2,4-triazin-5-one
CID 136778780
6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one
CID 135582178

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one (CID 136683660) is 6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one is O=c1[nH]c(Nc2ccc(CN3CCCC3)cc2)nnc1Cc1ccc(F)cc1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one?
The InChIKey is MBBXACKZYMXDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c22-17-7-3-15(4-8-17)13-19-20(28)24-21(26-25-19)23-18-9-5-16(6-10-18)14-27-11-1-2-12-27/h3-10H,1-2,11-14H2,(H2,23,24,26,28).
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one?
6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one has a molecular weight of 379.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136683660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).