3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C13H13ClN6O3 — CID 136558973

IUPAC3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCN1CCn2c(CNc3ccc(Cl)cc3[N+](=O)[O-])nnc2C1=O
InChIInChI=1S/C13H13ClN6O3/c1-18-4-5-19-11(16-17-12(19)13(18)21)7-15-9-3-2-8(14)6-10(9)20(22)23/h2-3,6,15H,4-5,7H2,1H3
InChIKeyYYCKPFZGIZCQCF-UHFFFAOYSA-N
MW336.74 g/mol
LogP1.54
Rot. Bonds4

About 3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 136558973) has the molecular formula C13H13ClN6O3 and a molecular weight of 336.74 g/mol. Its IUPAC name is 3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID136558973
Molecular FormulaC13H13ClN6O3
Molecular Weight336.74 g/mol
Exact Mass336.07
IUPAC Name3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCN1CCn2c(CNc3ccc(Cl)cc3[N+](=O)[O-])nnc2C1=O
InChIInChI=1S/C13H13ClN6O3/c1-18-4-5-19-11(16-17-12(19)13(18)21)7-15-9-3-2-8(14)6-10(9)20(22)23/h2-3,6,15H,4-5,7H2,1H3
InChIKeyYYCKPFZGIZCQCF-UHFFFAOYSA-N
XLogP1.54
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
CID 61211671
4-methyl-2-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 133382980
4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426527
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
[5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301756
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
3-(4-chloro-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507711
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 54883132
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
CID 63667211

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 136558973) is 3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is CN1CCn2c(CNc3ccc(Cl)cc3[N+](=O)[O-])nnc2C1=O.
What is the InChIKey of 3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is YYCKPFZGIZCQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6O3/c1-18-4-5-19-11(16-17-12(19)13(18)21)7-15-9-3-2-8(14)6-10(9)20(22)23/h2-3,6,15H,4-5,7H2,1H3.
What are the key properties of 3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 336.74 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 136558973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).