1-[(Z)-[[4-(ethylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol

C22H20N8O3 — CID 137156839

IUPAC1-[(Z)-[[4-(ethylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol
SMILESCCNc1nc(N/N=C\c2c(O)ccc3ccccc23)nc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H20N8O3/c1-2-23-20-26-21(25-15-8-10-16(11-9-15)30(32)33)28-22(27-20)29-24-13-18-17-6-4-3-5-14(17)7-12-19(18)31/h3-13,31H,2H2,1H3,(H3,23,25,26,27,28,29)/b24-13-
InChIKeyMCLLXFOUFSFPOF-CFRMEGHHSA-N
MW444.46 g/mol
LogP4.26
Rot. Bonds8

About 1-[(Z)-[[4-(ethylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol

1-[(Z)-[[4-(ethylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol (PubChem CID 137156839) has the molecular formula C22H20N8O3 and a molecular weight of 444.46 g/mol. Its IUPAC name is 1-[(Z)-[[4-(ethylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(Z)-[[4-(ethylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol
PubChem CID137156839
Molecular FormulaC22H20N8O3
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC Name1-[(Z)-[[4-(ethylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol
SMILESCCNc1nc(N/N=C\c2c(O)ccc3ccccc23)nc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H20N8O3/c1-2-23-20-26-21(25-15-8-10-16(11-9-15)30(32)33)28-22(27-20)29-24-13-18-17-6-4-3-5-14(17)7-12-19(18)31/h3-13,31H,2H2,1H3,(H3,23,25,26,27,28,29)/b24-13-
InChIKeyMCLLXFOUFSFPOF-CFRMEGHHSA-N
XLogP4.26
TPSA150.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(Z)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol
CID 136833641
1-[(Z)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol
CID 135419750
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772
2-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 171979304
5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 18552485
4-iodo-2-[[[4-(2-methylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 5165484
4-chloro-2-[(Z)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136835420
4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3914765
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-5-nitrobenzene-1,2-dicarbonitrile
CID 135567716
4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 4913580
4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 4266617

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[[4-(ethylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol?
The IUPAC name of 1-[(Z)-[[4-(ethylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol (CID 137156839) is 1-[(Z)-[[4-(ethylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(Z)-[[4-(ethylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol?
The canonical SMILES for 1-[(Z)-[[4-(ethylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol is CCNc1nc(N/N=C\c2c(O)ccc3ccccc23)nc(Nc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-[(Z)-[[4-(ethylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol?
The InChIKey is MCLLXFOUFSFPOF-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H20N8O3/c1-2-23-20-26-21(25-15-8-10-16(11-9-15)30(32)33)28-22(27-20)29-24-13-18-17-6-4-3-5-14(17)7-12-19(18)31/h3-13,31H,2H2,1H3,(H3,23,25,26,27,28,29)/b24-13-.
What are the key properties of 1-[(Z)-[[4-(ethylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol?
1-[(Z)-[[4-(ethylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol has a molecular weight of 444.46 g/mol, XLogP of 4.26, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[[4-(ethylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol is sourced from PubChem (CID 137156839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).