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

C24H29N5O2 — CID 71685789

IUPAC5-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
SMILESCc1ccc(CN2CCCN(C(=O)C3=NC(C)C(=O)N(c4ccccc4)N3)CC2)cc1
InChIInChI=1S/C24H29N5O2/c1-18-9-11-20(12-10-18)17-27-13-6-14-28(16-15-27)24(31)22-25-19(2)23(30)29(26-22)21-7-4-3-5-8-21/h3-5,7-12,19H,6,13-17H2,1-2H3,(H,25,26)
InChIKeyURLGBJLJLSVHSC-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.37
Rot. Bonds4

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

5-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one (PubChem CID 71685789) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 5-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one.

Molecular Properties

Compound Name5-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
PubChem CID71685789
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name5-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
SMILESCc1ccc(CN2CCCN(C(=O)C3=NC(C)C(=O)N(c4ccccc4)N3)CC2)cc1
InChIInChI=1S/C24H29N5O2/c1-18-9-11-20(12-10-18)17-27-13-6-14-28(16-15-27)24(31)22-25-19(2)23(30)29(26-22)21-7-4-3-5-8-21/h3-5,7-12,19H,6,13-17H2,1-2H3,(H,25,26)
InChIKeyURLGBJLJLSVHSC-UHFFFAOYSA-N
XLogP2.37
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 39950771
5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 71876318
3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 55990598
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)-3-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 97090883
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
(3R)-1-[(5S)-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carbonyl]pyrrolidine-3-carboxamide
CID 95580277
1H-indazol-3-yl-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30951232
5-methyl-1-phenyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one
CID 56535793
(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 46422149
(4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 43074850
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
The IUPAC name of 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) is 5-methyl-3-[4-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
The canonical SMILES for 5-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one is Cc1ccc(CN2CCCN(C(=O)C3=NC(C)C(=O)N(c4ccccc4)N3)CC2)cc1.
What is the InChIKey of 5-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
The InChIKey is URLGBJLJLSVHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-18-9-11-20(12-10-18)17-27-13-6-14-28(16-15-27)24(31)22-25-19(2)23(30)29(26-22)21-7-4-3-5-8-21/h3-5,7-12,19H,6,13-17H2,1-2H3,(H,25,26).
What are the key properties of 5-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
5-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one has a molecular weight of 419.53 g/mol, XLogP of 2.37, 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-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one is sourced from PubChem (CID 71685789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).