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

C17H26Cl2N8O2 — CID 171137505

IUPAC5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
SMILESCCc1nnc(NN=Cc2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)n1N.Cl.Cl
InChIInChI=1S/C17H24N8O2.2ClH/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);2*1H
InChIKeySAQQHIVZNAJIDX-UHFFFAOYSA-N
MW445.36 g/mol
LogP2.99
Rot. Bonds6

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

5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride (PubChem CID 171137505) has the molecular formula C17H26Cl2N8O2 and a molecular weight of 445.36 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;dihydrochloride.

Molecular Properties

Compound Name5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
PubChem CID171137505
Molecular FormulaC17H26Cl2N8O2
Molecular Weight445.36 g/mol
Exact Mass444.16
IUPAC Name5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
SMILESCCc1nnc(NN=Cc2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)n1N.Cl.Cl
InChIInChI=1S/C17H24N8O2.2ClH/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);2*1H
InChIKeySAQQHIVZNAJIDX-UHFFFAOYSA-N
XLogP2.99
TPSA127.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 52.99
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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Related Compounds

1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine
CID 135446686
3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 11948770
4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
CID 91674493
4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate
CID 53297674
[4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride
CID 53352448
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide
CID 6246804
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 137069778
N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline
CID 110842335
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine
CID 3098686
N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126011066
1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine
CID 2855455

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;dihydrochloride?
The IUPAC name of 5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride (CID 171137505) is 5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride.
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;dihydrochloride?
The canonical SMILES for 5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride is CCc1nnc(NN=Cc2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)n1N.Cl.Cl.
What is the InChIKey of 5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
The InChIKey is SAQQHIVZNAJIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8O2.2ClH/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);2*1H.
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;dihydrochloride?
5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride has a molecular weight of 445.36 g/mol, XLogP of 2.99, 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;dihydrochloride is sourced from PubChem (CID 171137505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).