N',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine

C19H19N7O2 — CID 42864608

IUPACN',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1nc2ccccc2c2nnc(-c3ccc([N+](=O)[O-])cc3)n12
InChIInChI=1S/C19H19N7O2/c1-24(2)12-11-20-19-21-16-6-4-3-5-15(16)18-23-22-17(25(18)19)13-7-9-14(10-8-13)26(27)28/h3-10H,11-12H2,1-2H3,(H,20,21)
InChIKeyKMXXBUIMSSELJF-UHFFFAOYSA-N
MW377.41 g/mol
LogP2.83
Rot. Bonds6

About N',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine

N',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine (PubChem CID 42864608) has the molecular formula C19H19N7O2 and a molecular weight of 377.41 g/mol. Its IUPAC name is N',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine
PubChem CID42864608
Molecular FormulaC19H19N7O2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC NameN',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1nc2ccccc2c2nnc(-c3ccc([N+](=O)[O-])cc3)n12
InChIInChI=1S/C19H19N7O2/c1-24(2)12-11-20-19-21-16-6-4-3-5-15(16)18-23-22-17(25(18)19)13-7-9-14(10-8-13)26(27)28/h3-10H,11-12H2,1-2H3,(H,20,21)
InChIKeyKMXXBUIMSSELJF-UHFFFAOYSA-N
XLogP2.83
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

N-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N',N'-dimethylethane-1,2-diamine
CID 46063488
[4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 46158543
N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride
CID 2792715
ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
CID 46044954
3-(furan-2-yl)-N-(2-methoxyethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 42864610
9-[5-(4-nitrophenyl)tetrazol-1-yl]acridine
CID 101223337
N-(cyclopropylmethyl)-3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 42864602
N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 46063497
4-methyl-2-(4-nitrophenyl)quinazoline
CID 742061
N-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 162674962
N-[2-(dimethylamino)ethyl]-2-methyl-4-(4-nitrophenyl)-6-phenylpyridine-3-carboxamide
CID 10092620
N,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine
CID 70382784

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine (CID 42864608) is N',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine is CN(C)CCNc1nc2ccccc2c2nnc(-c3ccc([N+](=O)[O-])cc3)n12.
What is the InChIKey of N',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine?
The InChIKey is KMXXBUIMSSELJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2/c1-24(2)12-11-20-19-21-16-6-4-3-5-15(16)18-23-22-17(25(18)19)13-7-9-14(10-8-13)26(27)28/h3-10H,11-12H2,1-2H3,(H,20,21).
What are the key properties of N',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine?
N',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine has a molecular weight of 377.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine is sourced from PubChem (CID 42864608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).