1-[3-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone

C19H21N7O — CID 56593838

IUPAC1-[3-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)C1
InChIInChI=1S/C19H21N7O/c1-13(27)25-11-9-15(12-25)14-5-7-16(8-6-14)22-19-23-18(20)26(24-19)17-4-2-3-10-21-17/h2-8,10,15H,9,11-12H2,1H3,(H3,20,22,23,24)
InChIKeyOEVGYUXYZSTGNX-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.32
Rot. Bonds4

About 1-[3-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone

1-[3-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone (PubChem CID 56593838) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 1-[3-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone
PubChem CID56593838
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name1-[3-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)C1
InChIInChI=1S/C19H21N7O/c1-13(27)25-11-9-15(12-25)14-5-7-16(8-6-14)22-19-23-18(20)26(24-19)17-4-2-3-10-21-17/h2-8,10,15H,9,11-12H2,1H3,(H3,20,22,23,24)
InChIKeyOEVGYUXYZSTGNX-UHFFFAOYSA-N
XLogP2.32
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone (CID 56593838) is 1-[3-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)C1.
What is the InChIKey of 1-[3-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is OEVGYUXYZSTGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c1-13(27)25-11-9-15(12-25)14-5-7-16(8-6-14)22-19-23-18(20)26(24-19)17-4-2-3-10-21-17/h2-8,10,15H,9,11-12H2,1H3,(H3,20,22,23,24).
What are the key properties of 1-[3-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone?
1-[3-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 363.43 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56593838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).