(5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one

C23H27N5O3 — CID 39950771

IUPAC(5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
SMILESCOc1ccc(CN2CCN(C(=O)C3=N[C@H](C)C(=O)N(c4ccccc4)N3)CC2)cc1
InChIInChI=1S/C23H27N5O3/c1-17-22(29)28(19-6-4-3-5-7-19)25-21(24-17)23(30)27-14-12-26(13-15-27)16-18-8-10-20(31-2)11-9-18/h3-11,17H,12-16H2,1-2H3,(H,24,25)/t17-/m1/s1
InChIKeyVFKHPIOXVRUTQA-QGZVFWFLSA-N
MW421.50 g/mol
LogP1.68
Rot. Bonds5

About (5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one

(5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one (PubChem CID 39950771) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one.

Molecular Properties

Compound Name(5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
PubChem CID39950771
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
SMILESCOc1ccc(CN2CCN(C(=O)C3=N[C@H](C)C(=O)N(c4ccccc4)N3)CC2)cc1
InChIInChI=1S/C23H27N5O3/c1-17-22(29)28(19-6-4-3-5-7-19)25-21(24-17)23(30)27-14-12-26(13-15-27)16-18-8-10-20(31-2)11-9-18/h3-11,17H,12-16H2,1-2H3,(H,24,25)/t17-/m1/s1
InChIKeyVFKHPIOXVRUTQA-QGZVFWFLSA-N
XLogP1.68
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[[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
3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 55990598
5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 71876318
5-methyl-1-phenyl-3-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one
CID 76863033
(5R)-3-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 97090883
(5S)-N-(1-benzylpiperidin-4-yl)-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 39895861
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
(3R)-1-[(5S)-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carbonyl]pyrrolidine-3-carboxamide
CID 95580277
N-[1-(4-methoxyphenyl)cyclopentyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 60617884
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17384978
(4-benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
The IUPAC name of (5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one (CID 39950771) is (5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one.
What is the SMILES notation for (5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
The canonical SMILES for (5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one is COc1ccc(CN2CCN(C(=O)C3=N[C@H](C)C(=O)N(c4ccccc4)N3)CC2)cc1.
What is the InChIKey of (5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
The InChIKey is VFKHPIOXVRUTQA-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-17-22(29)28(19-6-4-3-5-7-19)25-21(24-17)23(30)27-14-12-26(13-15-27)16-18-8-10-20(31-2)11-9-18/h3-11,17H,12-16H2,1-2H3,(H,24,25)/t17-/m1/s1.
What are the key properties of (5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
(5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one has a molecular weight of 421.50 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one is sourced from PubChem (CID 39950771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).