N-[(2-chloro-5-nitrophenyl)methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C16H17ClN6O4S — CID 170599174

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)c1cnn2c(NCc3cc([N+](=O)[O-])ccc3Cl)nc(S(C)(=O)=O)nc12
InChIInChI=1S/C16H17ClN6O4S/c1-9(2)12-8-19-22-14(12)20-16(28(3,26)27)21-15(22)18-7-10-6-11(23(24)25)4-5-13(10)17/h4-6,8-9H,7H2,1-3H3,(H,18,20,21)
InChIKeyYBGHDDLVAQEIRB-UHFFFAOYSA-N
MW424.87 g/mol
LogP2.82
Rot. Bonds6

About N-[(2-chloro-5-nitrophenyl)methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

N-[(2-chloro-5-nitrophenyl)methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 170599174) has the molecular formula C16H17ClN6O4S and a molecular weight of 424.87 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID170599174
Molecular FormulaC16H17ClN6O4S
Molecular Weight424.87 g/mol
Exact Mass424.07
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)c1cnn2c(NCc3cc([N+](=O)[O-])ccc3Cl)nc(S(C)(=O)=O)nc12
InChIInChI=1S/C16H17ClN6O4S/c1-9(2)12-8-19-22-14(12)20-16(28(3,26)27)21-15(22)18-7-10-6-11(23(24)25)4-5-13(10)17/h4-6,8-9H,7H2,1-3H3,(H,18,20,21)
InChIKeyYBGHDDLVAQEIRB-UHFFFAOYSA-N
XLogP2.82
TPSA132.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate
CID 170358327
N-[[2-[1-[3-[4-[1-(2-chlorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]butyl]tetrazol-5-yl]phenyl]methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 123429516
N-[2-(aminomethyl)phenyl]methanesulfonamide;carbanide;4-chloro-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;diiodovanadium;ethane;methane;2-methylsulfonyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;N-[2-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]methanesulfonamide
CID 162046289
3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline
CID 43462231
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286
1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 111421866
1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 170358091
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
CID 43499430
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82708990
N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
CID 115691062
4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 43462279

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 170599174) is N-[(2-chloro-5-nitrophenyl)methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CC(C)c1cnn2c(NCc3cc([N+](=O)[O-])ccc3Cl)nc(S(C)(=O)=O)nc12.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is YBGHDDLVAQEIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O4S/c1-9(2)12-8-19-22-14(12)20-16(28(3,26)27)21-15(22)18-7-10-6-11(23(24)25)4-5-13(10)17/h4-6,8-9H,7H2,1-3H3,(H,18,20,21).
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
N-[(2-chloro-5-nitrophenyl)methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 424.87 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 170599174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).