5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine

C17H24N8O2 — CID 12004879

IUPAC5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCCc1nnc(NN=Cc2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)n1N
InChIInChI=1S/C17H24N8O2/c1-3-16-20-22-17(24(16)18)21-19-11-13-4-5-14(15(10-13)25(26)27)23-8-6-12(2)7-9-23/h4-5,10-12H,3,6-9,18H2,1-2H3,(H,21,22)
InChIKeyRRIABCVKWRTOMY-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.14
Rot. Bonds6

About 5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine

5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 12004879) has the molecular formula C17H24N8O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID12004879
Molecular FormulaC17H24N8O2
Molecular Weight372.43 g/mol
Exact Mass372.20
IUPAC Name5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCCc1nnc(NN=Cc2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)n1N
InChIInChI=1S/C17H24N8O2/c1-3-16-20-22-17(24(16)18)21-19-11-13-4-5-14(15(10-13)25(26)27)23-8-6-12(2)7-9-23/h4-5,10-12H,3,6-9,18H2,1-2H3,(H,21,22)
InChIKeyRRIABCVKWRTOMY-UHFFFAOYSA-N
XLogP2.14
TPSA127.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine (CID 12004879) is 5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine is CCc1nnc(NN=Cc2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)n1N.
What is the InChIKey of 5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is RRIABCVKWRTOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8O2/c1-3-16-20-22-17(24(16)18)21-19-11-13-4-5-14(15(10-13)25(26)27)23-8-6-12(2)7-9-23/h4-5,10-12H,3,6-9,18H2,1-2H3,(H,21,22).
What are the key properties of 5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine?
5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 372.43 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 12004879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).