8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

C30H32N12O6S2 — CID 157447437

IUPAC8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCCc1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(S(C)(=O)=O)nc12.CCc1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(SC)nc12
InChIInChI=1S/C15H16N6O4S.C15H16N6O2S/c1-3-11-9-17-20-13(11)18-15(26(2,24)25)19-14(20)16-8-10-5-4-6-12(7-10)21(22)23;1-3-11-9-17-20-13(11)18-15(24-2)19-14(20)16-8-10-5-4-6-12(7-10)21(22)23/h4-7,9H,3,8H2,1-2H3,(H,16,18,19);4-7,9H,3,8H2,1-2H3,(H,16,18,19)
InChIKeyBSJWGJAPJREARZ-UHFFFAOYSA-N
MW720.80 g/mol
LogP4.54
Rot. Bonds12

About 8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 157447437) has the molecular formula C30H32N12O6S2 and a molecular weight of 720.80 g/mol. Its IUPAC name is 8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID157447437
Molecular FormulaC30H32N12O6S2
Molecular Weight720.80 g/mol
Exact Mass720.20
IUPAC Name8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCCc1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(S(C)(=O)=O)nc12.CCc1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(SC)nc12
InChIInChI=1S/C15H16N6O4S.C15H16N6O2S/c1-3-11-9-17-20-13(11)18-15(26(2,24)25)19-14(20)16-8-10-5-4-6-12(7-10)21(22)23;1-3-11-9-17-20-13(11)18-15(24-2)19-14(20)16-8-10-5-4-6-12(7-10)21(22)23/h4-7,9H,3,8H2,1-2H3,(H,16,18,19);4-7,9H,3,8H2,1-2H3,(H,16,18,19)
InChIKeyBSJWGJAPJREARZ-UHFFFAOYSA-N
XLogP4.54
TPSA230.64 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.80
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 157447437) is 8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is CCc1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(S(C)(=O)=O)nc12.CCc1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(SC)nc12.
What is the InChIKey of 8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is BSJWGJAPJREARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O4S.C15H16N6O2S/c1-3-11-9-17-20-13(11)18-15(26(2,24)25)19-14(20)16-8-10-5-4-6-12(7-10)21(22)23;1-3-11-9-17-20-13(11)18-15(24-2)19-14(20)16-8-10-5-4-6-12(7-10)21(22)23/h4-7,9H,3,8H2,1-2H3,(H,16,18,19);4-7,9H,3,8H2,1-2H3,(H,16,18,19).
What are the key properties of 8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 720.80 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 157447437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).