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

C16H20N4O2 — CID 167996720

IUPAC3-cyclopentylimino-6-[(4-methoxyphenyl)methyl]-6H-1,2,4-triazin-5-one
SMILESCOc1ccc(CC2N=N/C(=N\C3CCCC3)NC2=O)cc1
InChIInChI=1S/C16H20N4O2/c1-22-13-8-6-11(7-9-13)10-14-15(21)18-16(20-19-14)17-12-4-2-3-5-12/h6-9,12,14H,2-5,10H2,1H3,(H,17,18,21)
InChIKeySTPMUCKDPOMJNK-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.49
Rot. Bonds4

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

3-cyclopentylimino-6-[(4-methoxyphenyl)methyl]-6H-1,2,4-triazin-5-one (PubChem CID 167996720) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-cyclopentylimino-6-[(4-methoxyphenyl)methyl]-6H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-cyclopentylimino-6-[(4-methoxyphenyl)methyl]-6H-1,2,4-triazin-5-one
PubChem CID167996720
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name3-cyclopentylimino-6-[(4-methoxyphenyl)methyl]-6H-1,2,4-triazin-5-one
SMILESCOc1ccc(CC2N=N/C(=N\C3CCCC3)NC2=O)cc1
InChIInChI=1S/C16H20N4O2/c1-22-13-8-6-11(7-9-13)10-14-15(21)18-16(20-19-14)17-12-4-2-3-5-12/h6-9,12,14H,2-5,10H2,1H3,(H,17,18,21)
InChIKeySTPMUCKDPOMJNK-UHFFFAOYSA-N
XLogP2.49
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 92849982
2-[(4-methoxyphenyl)methyl]azetidine
CID 71756117
(8S)-8-[(4-methoxyphenyl)methyl]-6,9-diazaspiro[4.5]decane-7,10-dione
CID 131931832
1-(cyclopropylmethyl)-4-methoxybenzene
CID 6422476
2-[(4-methoxyphenyl)methyl]cyclopentan-1-one
CID 11790327
2-hydrazinylidene-5-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 135444860
(5Z)-2-cyclopentylimino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135794870
2-cyclopentylimino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135540671
2-[(4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 13024939
3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 14185458
(6R)-6-[(4-methoxyphenyl)methyl]-2,2-dimethyloxan-4-one
CID 102215285
(5S)-5-[(4-methoxyphenyl)methyl]morpholin-3-one
CID 166471827

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylimino-6-[(4-methoxyphenyl)methyl]-6H-1,2,4-triazin-5-one?
The IUPAC name of 3-cyclopentylimino-6-[(4-methoxyphenyl)methyl]-6H-1,2,4-triazin-5-one (CID 167996720) is 3-cyclopentylimino-6-[(4-methoxyphenyl)methyl]-6H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-cyclopentylimino-6-[(4-methoxyphenyl)methyl]-6H-1,2,4-triazin-5-one?
The canonical SMILES for 3-cyclopentylimino-6-[(4-methoxyphenyl)methyl]-6H-1,2,4-triazin-5-one is COc1ccc(CC2N=N/C(=N\C3CCCC3)NC2=O)cc1.
What is the InChIKey of 3-cyclopentylimino-6-[(4-methoxyphenyl)methyl]-6H-1,2,4-triazin-5-one?
The InChIKey is STPMUCKDPOMJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-22-13-8-6-11(7-9-13)10-14-15(21)18-16(20-19-14)17-12-4-2-3-5-12/h6-9,12,14H,2-5,10H2,1H3,(H,17,18,21).
What are the key properties of 3-cyclopentylimino-6-[(4-methoxyphenyl)methyl]-6H-1,2,4-triazin-5-one?
3-cyclopentylimino-6-[(4-methoxyphenyl)methyl]-6H-1,2,4-triazin-5-one has a molecular weight of 300.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylimino-6-[(4-methoxyphenyl)methyl]-6H-1,2,4-triazin-5-one is sourced from PubChem (CID 167996720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).