5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one

C20H29N5O2 — CID 71876318

IUPAC5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
SMILESCC(C)CN1CCCN(C(=O)C2=NC(C)C(=O)N(c3ccccc3)N2)CC1
InChIInChI=1S/C20H29N5O2/c1-15(2)14-23-10-7-11-24(13-12-23)20(27)18-21-16(3)19(26)25(22-18)17-8-5-4-6-9-17/h4-6,8-9,15-16H,7,10-14H2,1-3H3,(H,21,22)
InChIKeyPUMIZIYLDDSIAN-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.52
Rot. Bonds4

About 5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one

5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one (PubChem CID 71876318) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one.

Molecular Properties

Compound Name5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
PubChem CID71876318
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
SMILESCC(C)CN1CCCN(C(=O)C2=NC(C)C(=O)N(c3ccccc3)N2)CC1
InChIInChI=1S/C20H29N5O2/c1-15(2)14-23-10-7-11-24(13-12-23)20(27)18-21-16(3)19(26)25(22-18)17-8-5-4-6-9-17/h4-6,8-9,15-16H,7,10-14H2,1-3H3,(H,21,22)
InChIKeyPUMIZIYLDDSIAN-UHFFFAOYSA-N
XLogP1.52
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 71685789
3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 55990598
5-methyl-1-phenyl-3-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one
CID 76863033
5-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 55678727
(5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 39950771
(3R)-1-[(5S)-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carbonyl]pyrrolidine-3-carboxamide
CID 95580277
3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 55602302
(5R)-N-[(2R)-1-methoxypropan-2-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 39900316
(5S)-N-(1-benzylpiperidin-4-yl)-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 39895861
(5R)-5-methyl-6-oxo-1-phenyl-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 94663985
5-[4-(2-methylpropyl)piperazine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
CID 166390984
5-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 55677777

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
The IUPAC name of 5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one (CID 71876318) is 5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one.
What is the SMILES notation for 5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
The canonical SMILES for 5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one is CC(C)CN1CCCN(C(=O)C2=NC(C)C(=O)N(c3ccccc3)N2)CC1.
What is the InChIKey of 5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
The InChIKey is PUMIZIYLDDSIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-15(2)14-23-10-7-11-24(13-12-23)20(27)18-21-16(3)19(26)25(22-18)17-8-5-4-6-9-17/h4-6,8-9,15-16H,7,10-14H2,1-3H3,(H,21,22).
What are the key properties of 5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one has a molecular weight of 371.49 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one is sourced from PubChem (CID 71876318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).