4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine

C30H22N16 — CID 141041029

IUPAC4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine
SMILESc1ccc(C2=C(N3CCN=N3)C(c3ccnnn3)(c3cn[nH]n3)C(c3ncccn3)C(c3cccnn3)=C2c2cnccn2)nc1
InChIInChI=1S/C30H22N16/c1-2-8-32-19(5-1)26-24(21-17-31-13-14-33-21)25(20-6-3-11-36-40-20)27(29-34-9-4-10-35-29)30(23-18-39-44-42-23,22-7-12-37-43-41-22)28(26)46-16-15-38-45-46/h1-14,17-18,27H,15-16H2,(H,39,42,44)
InChIKeyBRYZUAWLYWQLAH-UHFFFAOYSA-N
MW606.62 g/mol
LogP2.54
Rot. Bonds7

About 4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine

4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine (PubChem CID 141041029) has the molecular formula C30H22N16 and a molecular weight of 606.62 g/mol. Its IUPAC name is 4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine.

Molecular Properties

Compound Name4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine
PubChem CID141041029
Molecular FormulaC30H22N16
Molecular Weight606.62 g/mol
Exact Mass606.22
IUPAC Name4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine
SMILESc1ccc(C2=C(N3CCN=N3)C(c3ccnnn3)(c3cn[nH]n3)C(c3ncccn3)C(c3cccnn3)=C2c2cnccn2)nc1
InChIInChI=1S/C30H22N16/c1-2-8-32-19(5-1)26-24(21-17-31-13-14-33-21)25(20-6-3-11-36-40-20)27(29-34-9-4-10-35-29)30(23-18-39-44-42-23,22-7-12-37-43-41-22)28(26)46-16-15-38-45-46/h1-14,17-18,27H,15-16H2,(H,39,42,44)
InChIKeyBRYZUAWLYWQLAH-UHFFFAOYSA-N
XLogP2.54
TPSA198.43 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.62
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine with MolForge

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Related Compounds

Tt-301
CID 54576073
3-Phenyl-4-(Pyridin-4-Yl)-6-[4-(Pyrimidin-2-Yl)piperazin-1-Yl]pyridazine
CID 24743826
3-Phenyl-5-(2-pyridin-4-yl-pyrimidin-4-yl)-pyridazine
CID 10470703
4-(3-Isopropyl-1H-pyrazol-4-yl)-N-(5-(piperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine
CID 49840036
N-(3-fluoro-2-pyridyl)-5-[6-[(1-methyl-4-piperidyl)methyl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-amine
CID 66548925
US11111247, Example 1
CID 146448838
5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine
CID 155550317
US10934302, Example 50
CID 156119514
US10934302, Example 49
CID 156119599
3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-piperidin-1-yl-1H-pyrazolo[4,3-d]pyrimidine
CID 168274740
3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(2-methylpiperidin-1-yl)-1H-pyrazolo[4,3-d]pyrimidine
CID 168275883
5-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine
CID 168281534

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine?
The IUPAC name of 4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine (CID 141041029) is 4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine.
What is the SMILES notation for 4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine?
The canonical SMILES for 4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine is c1ccc(C2=C(N3CCN=N3)C(c3ccnnn3)(c3cn[nH]n3)C(c3ncccn3)C(c3cccnn3)=C2c2cnccn2)nc1.
What is the InChIKey of 4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine?
The InChIKey is BRYZUAWLYWQLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N16/c1-2-8-32-19(5-1)26-24(21-17-31-13-14-33-21)25(20-6-3-11-36-40-20)27(29-34-9-4-10-35-29)30(23-18-39-44-42-23,22-7-12-37-43-41-22)28(26)46-16-15-38-45-46/h1-14,17-18,27H,15-16H2,(H,39,42,44).
What are the key properties of 4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine?
4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine has a molecular weight of 606.62 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dihydrotriazol-1-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-pyridin-2-yl-6-pyrimidin-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]triazine is sourced from PubChem (CID 141041029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).