(E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid

C20H16N6O2 — CID 70338306

IUPAC(E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid
SMILESCc1cccc(-n2nnc3cnc(Nc4cccc(/C=C/C(=O)O)c4)nc32)c1
InChIInChI=1S/C20H16N6O2/c1-13-4-2-7-16(10-13)26-19-17(24-25-26)12-21-20(23-19)22-15-6-3-5-14(11-15)8-9-18(27)28/h2-12H,1H3,(H,27,28)(H,21,22,23)/b9-8+
InChIKeyLUUQBBNUPWBAOB-CMDGGOBGSA-N
MW372.39 g/mol
LogP3.36
Rot. Bonds5

About (E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid (PubChem CID 70338306) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is (E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid
PubChem CID70338306
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name(E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid
SMILESCc1cccc(-n2nnc3cnc(Nc4cccc(/C=C/C(=O)O)c4)nc32)c1
InChIInChI=1S/C20H16N6O2/c1-13-4-2-7-16(10-13)26-19-17(24-25-26)12-21-20(23-19)22-15-6-3-5-14(11-15)8-9-18(27)28/h2-12H,1H3,(H,27,28)(H,21,22,23)/b9-8+
InChIKeyLUUQBBNUPWBAOB-CMDGGOBGSA-N
XLogP3.36
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate
CID 69073118
3-(3-fluorophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine
CID 11372644
N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide
CID 11545488
3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid
CID 77013865
3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine
CID 70338594
2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol
CID 11588006
(Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid
CID 90679762
3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine
CID 58691441
3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide
CID 11662521
(E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59353908
3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 11663039
3-[3-[2-(3-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68647234

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid (CID 70338306) is (E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid is Cc1cccc(-n2nnc3cnc(Nc4cccc(/C=C/C(=O)O)c4)nc32)c1.
What is the InChIKey of (E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid?
The InChIKey is LUUQBBNUPWBAOB-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H16N6O2/c1-13-4-2-7-16(10-13)26-19-17(24-25-26)12-21-20(23-19)22-15-6-3-5-14(11-15)8-9-18(27)28/h2-12H,1H3,(H,27,28)(H,21,22,23)/b9-8+.
What are the key properties of (E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid has a molecular weight of 372.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70338306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).