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

C30H33ClN12O4S2 — CID 159449289

IUPAC4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;(3-nitrophenyl)methanamine
SMILESCCc1cnn2c(Cl)nc(SC)nc12.CCc1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(SC)nc12.NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N6O2S.C8H9ClN4S.C7H8N2O2/c1-3-11-9-17-20-13(11)18-15(24-2)19-14(20)16-8-10-5-4-6-12(7-10)21(22)23;1-3-5-4-10-13-6(5)11-8(14-2)12-7(13)9;8-5-6-2-1-3-7(4-6)9(10)11/h4-7,9H,3,8H2,1-2H3,(H,16,18,19);4H,3H2,1-2H3;1-4H,5,8H2
InChIKeyLTDVELFHCVHZLD-UHFFFAOYSA-N
MW725.26 g/mol
LogP6.04
Rot. Bonds10

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

4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;(3-nitrophenyl)methanamine (PubChem CID 159449289) has the molecular formula C30H33ClN12O4S2 and a molecular weight of 725.26 g/mol. Its IUPAC name is 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;(3-nitrophenyl)methanamine.

Molecular Properties

Compound Name4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;(3-nitrophenyl)methanamine
PubChem CID159449289
Molecular FormulaC30H33ClN12O4S2
Molecular Weight725.26 g/mol
Exact Mass724.19
IUPAC Name4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;(3-nitrophenyl)methanamine
SMILESCCc1cnn2c(Cl)nc(SC)nc12.CCc1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(SC)nc12.NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N6O2S.C8H9ClN4S.C7H8N2O2/c1-3-11-9-17-20-13(11)18-15(24-2)19-14(20)16-8-10-5-4-6-12(7-10)21(22)23;1-3-5-4-10-13-6(5)11-8(14-2)12-7(13)9;8-5-6-2-1-3-7(4-6)9(10)11/h4-7,9H,3,8H2,1-2H3,(H,16,18,19);4H,3H2,1-2H3;1-4H,5,8H2
InChIKeyLTDVELFHCVHZLD-UHFFFAOYSA-N
XLogP6.04
TPSA210.49 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.26
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;(3-nitrophenyl)methanamine?
The IUPAC name of 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;(3-nitrophenyl)methanamine (CID 159449289) is 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;(3-nitrophenyl)methanamine.
What is the SMILES notation for 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;(3-nitrophenyl)methanamine?
The canonical SMILES for 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;(3-nitrophenyl)methanamine is CCc1cnn2c(Cl)nc(SC)nc12.CCc1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(SC)nc12.NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;(3-nitrophenyl)methanamine?
The InChIKey is LTDVELFHCVHZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S.C8H9ClN4S.C7H8N2O2/c1-3-11-9-17-20-13(11)18-15(24-2)19-14(20)16-8-10-5-4-6-12(7-10)21(22)23;1-3-5-4-10-13-6(5)11-8(14-2)12-7(13)9;8-5-6-2-1-3-7(4-6)9(10)11/h4-7,9H,3,8H2,1-2H3,(H,16,18,19);4H,3H2,1-2H3;1-4H,5,8H2.
What are the key properties of 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;(3-nitrophenyl)methanamine?
4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;(3-nitrophenyl)methanamine has a molecular weight of 725.26 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;8-ethyl-2-methylsulfanyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;(3-nitrophenyl)methanamine is sourced from PubChem (CID 159449289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).