2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[(2S)-2-phenylpropylidene]amino]acetamide

C14H15N5O3 — CID 7066044

IUPAC2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[(2S)-2-phenylpropylidene]amino]acetamide
SMILESC[C@H](C=NNC(=O)Cc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C14H15N5O3/c1-9(10-5-3-2-4-6-10)8-15-18-12(20)7-11-13(21)16-14(22)19-17-11/h2-6,8-9H,7H2,1H3,(H,18,20)(H2,16,19,21,22)/t9-/m1/s1
InChIKeyBTGVICNJGAJACK-SECBINFHSA-N
MW301.31 g/mol
LogP-0.09
Rot. Bonds5

About 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[(2S)-2-phenylpropylidene]amino]acetamide

2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[(2S)-2-phenylpropylidene]amino]acetamide (PubChem CID 7066044) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[(2S)-2-phenylpropylidene]amino]acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[(2S)-2-phenylpropylidene]amino]acetamide
PubChem CID7066044
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[(2S)-2-phenylpropylidene]amino]acetamide
SMILESC[C@H](C=NNC(=O)Cc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C14H15N5O3/c1-9(10-5-3-2-4-6-10)8-15-18-12(20)7-11-13(21)16-14(22)19-17-11/h2-6,8-9H,7H2,1H3,(H,18,20)(H2,16,19,21,22)/t9-/m1/s1
InChIKeyBTGVICNJGAJACK-SECBINFHSA-N
XLogP-0.09
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 6863854
N-(2-phenylpropylideneamino)-N'-[(E)-2-phenylpropylideneamino]oxamide
CID 21214243
N-(cyclohex-3-en-1-ylmethylideneamino)-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
CID 2788862
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide
CID 6863885
2-(2,6-dimethylphenoxy)-N-[(Z)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 40746747
2-(4-phenylphenoxy)-N-[[(2S)-2-phenylpropylidene]amino]acetamide
CID 129439170
2-(2,6-dimethylphenoxy)-N-(2-phenylpropylideneamino)acetamide
CID 71950765
ethyl N-[(Z)-[(2S)-2-phenylpropylidene]amino]carbamate
CID 7858390
4-fluoro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]benzamide
CID 7722367
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 8879293
2-(3-methylphenoxy)-N-(2-phenylpropylideneamino)acetamide
CID 4261144
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 110338201

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[(2S)-2-phenylpropylidene]amino]acetamide?
The IUPAC name of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[(2S)-2-phenylpropylidene]amino]acetamide (CID 7066044) is 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[(2S)-2-phenylpropylidene]amino]acetamide.
What is the SMILES notation for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[(2S)-2-phenylpropylidene]amino]acetamide?
The canonical SMILES for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[(2S)-2-phenylpropylidene]amino]acetamide is C[C@H](C=NNC(=O)Cc1n[nH]c(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[(2S)-2-phenylpropylidene]amino]acetamide?
The InChIKey is BTGVICNJGAJACK-SECBINFHSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-9(10-5-3-2-4-6-10)8-15-18-12(20)7-11-13(21)16-14(22)19-17-11/h2-6,8-9H,7H2,1H3,(H,18,20)(H2,16,19,21,22)/t9-/m1/s1.
What are the key properties of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[(2S)-2-phenylpropylidene]amino]acetamide?
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[(2S)-2-phenylpropylidene]amino]acetamide has a molecular weight of 301.31 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[(2S)-2-phenylpropylidene]amino]acetamide is sourced from PubChem (CID 7066044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).