2-phenyl-1-(2H-triazol-4-yl)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C22H25N7O2 — CID 87308928

IUPAC2-phenyl-1-(2H-triazol-4-yl)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNC(Cc1ccccc1)c1cn[nH]n1.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C10H12N4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;11-9(10-7-12-14-13-10)6-8-4-2-1-3-5-8/h7H,1-6H2;1-5,7,9H,6,11H2,(H,12,13,14)
InChIKeyCTISCVQSOLSYPS-UHFFFAOYSA-N
MW419.49 g/mol
LogP0.23
Rot. Bonds6

About 2-phenyl-1-(2H-triazol-4-yl)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

2-phenyl-1-(2H-triazol-4-yl)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87308928) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-phenyl-1-(2H-triazol-4-yl)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-phenyl-1-(2H-triazol-4-yl)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87308928
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name2-phenyl-1-(2H-triazol-4-yl)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNC(Cc1ccccc1)c1cn[nH]n1.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C10H12N4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;11-9(10-7-12-14-13-10)6-8-4-2-1-3-5-8/h7H,1-6H2;1-5,7,9H,6,11H2,(H,12,13,14)
InChIKeyCTISCVQSOLSYPS-UHFFFAOYSA-N
XLogP0.23
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-aminopropan-1-ol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87091367
triphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride
CID 173289234
rhodium;triphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 173055664
[2-phenyl-1-(2H-triazol-4-yl)ethyl]hydrazine
CID 105254603
propanedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87307774
5-[2-phenyl-1-(2H-triazol-4-yl)ethyl]-1H-imidazol-2-amine
CID 67064306
2,3-dimethylbut-2-enoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 88506641
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CID 173348927
7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione
CID 24853870
2-phenyl-1-quinoxalin-2-ylethanamine
CID 107356898
chromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 88682877
5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one
CID 112710465

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(2H-triazol-4-yl)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-phenyl-1-(2H-triazol-4-yl)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87308928) is 2-phenyl-1-(2H-triazol-4-yl)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-phenyl-1-(2H-triazol-4-yl)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-phenyl-1-(2H-triazol-4-yl)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is NC(Cc1ccccc1)c1cn[nH]n1.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2-phenyl-1-(2H-triazol-4-yl)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is CTISCVQSOLSYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C10H12N4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;11-9(10-7-12-14-13-10)6-8-4-2-1-3-5-8/h7H,1-6H2;1-5,7,9H,6,11H2,(H,12,13,14).
What are the key properties of 2-phenyl-1-(2H-triazol-4-yl)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-phenyl-1-(2H-triazol-4-yl)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 419.49 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(2H-triazol-4-yl)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87308928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).