(3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one

C16H19N5O2 — CID 42241601

IUPAC(3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one
SMILESCOc1ccc(-c2cnnc(N[C@H]3CCCCNC3=O)n2)cc1
InChIInChI=1S/C16H19N5O2/c1-23-12-7-5-11(6-8-12)14-10-18-21-16(20-14)19-13-4-2-3-9-17-15(13)22/h5-8,10,13H,2-4,9H2,1H3,(H,17,22)(H,19,20,21)/t13-/m0/s1
InChIKeyJMWCCKUBWZCHKM-ZDUSSCGKSA-N
MW313.36 g/mol
LogP1.63
Rot. Bonds4

About (3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one

(3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one (PubChem CID 42241601) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one
PubChem CID42241601
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one
SMILESCOc1ccc(-c2cnnc(N[C@H]3CCCCNC3=O)n2)cc1
InChIInChI=1S/C16H19N5O2/c1-23-12-7-5-11(6-8-12)14-10-18-21-16(20-14)19-13-4-2-3-9-17-15(13)22/h5-8,10,13H,2-4,9H2,1H3,(H,17,22)(H,19,20,21)/t13-/m0/s1
InChIKeyJMWCCKUBWZCHKM-ZDUSSCGKSA-N
XLogP1.63
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one with MolForge

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Related Compounds

as-Triazine, 3-hydrazino-5-(4-methoxyphenyl)-
CID 3042264
Acetic acid, 2-(5-(4-methoxyphenyl)-3-as-triazinyl)hydrazide
CID 3053956
as-Triazine, 3-methoxy-5-(p-methoxyphenyl)-
CID 3053044
(1E,2E)-2-methyl-3-phenylacrylaldehyde [5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazone
CID 9702984
US10029993, Example 219
CID 136215074
5-(4-Methoxyphenyl)-1,2,4-triazin-3-amine
CID 7176092
(4E)-4-({2-[5-(4-Methoxyphenyl)-1,2,4-triazin-3-YL]hydrazin-1-YL}methylidene)-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
CID 135894147
5-(3-fluoro-4-methoxyphenyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-1,2,4-triazin-3-amine
CID 25367612
Ethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 25452093
5-(3-fluoro-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-3-amine
CID 25455645
N-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine
CID 28230170
N-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
CID 31043250

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one?
The IUPAC name of (3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one (CID 42241601) is (3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one.
What is the SMILES notation for (3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one?
The canonical SMILES for (3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one is COc1ccc(-c2cnnc(N[C@H]3CCCCNC3=O)n2)cc1.
What is the InChIKey of (3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one?
The InChIKey is JMWCCKUBWZCHKM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-23-12-7-5-11(6-8-12)14-10-18-21-16(20-14)19-13-4-2-3-9-17-15(13)22/h5-8,10,13H,2-4,9H2,1H3,(H,17,22)(H,19,20,21)/t13-/m0/s1.
What are the key properties of (3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one?
(3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one has a molecular weight of 313.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]azepan-2-one is sourced from PubChem (CID 42241601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).