N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

C21H18N8 — CID 6804497

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCc1nn(-c2ccccc2)c(C)c1C=NNc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C21H18N8/c1-13-17(14(2)29(28-13)15-8-4-3-5-9-15)12-22-26-21-24-20-19(25-27-21)16-10-6-7-11-18(16)23-20/h3-12H,1-2H3,(H2,23,24,26,27)
InChIKeyXTZISNDYVREYDS-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.75
Rot. Bonds4

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 6804497) has the molecular formula C21H18N8 and a molecular weight of 382.43 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID6804497
Molecular FormulaC21H18N8
Molecular Weight382.43 g/mol
Exact Mass382.17
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCc1nn(-c2ccccc2)c(C)c1C=NNc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C21H18N8/c1-13-17(14(2)29(28-13)15-8-4-3-5-9-15)12-22-26-21-24-20-19(25-27-21)16-10-6-7-11-18(16)23-20/h3-12H,1-2H3,(H2,23,24,26,27)
InChIKeyXTZISNDYVREYDS-UHFFFAOYSA-N
XLogP3.75
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one
CID 135998652
N-[(Z)-[(2Z)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)ethylidene]amino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6415570
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6409984
N-[(Z)-(4-ethylphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410874
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 146109586
1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one
CID 6823675
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412858
4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate
CID 7290221
N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412919
N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6791794
N-[(2,3,4-trimethoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6802187
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6409997

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 6804497) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is Cc1nn(-c2ccccc2)c(C)c1C=NNc1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is XTZISNDYVREYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8/c1-13-17(14(2)29(28-13)15-8-4-3-5-9-15)12-22-26-21-24-20-19(25-27-21)16-10-6-7-11-18(16)23-20/h3-12H,1-2H3,(H2,23,24,26,27).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 382.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 6804497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).