1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone

C16H21N5O — CID 56812053

IUPAC1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)CC(=O)N1CCC1
InChIInChI=1S/C16H21N5O/c1-13(19(2)10-16(22)20-8-3-9-20)14-4-6-15(7-5-14)21-12-17-11-18-21/h4-7,11-13H,3,8-10H2,1-2H3
InChIKeyBBYPTTCNPPQHOP-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.49
Rot. Bonds5

About 1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone

1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone (PubChem CID 56812053) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
PubChem CID56812053
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)CC(=O)N1CCC1
InChIInChI=1S/C16H21N5O/c1-13(19(2)10-16(22)20-8-3-9-20)14-4-6-15(7-5-14)21-12-17-11-18-21/h4-7,11-13H,3,8-10H2,1-2H3
InChIKeyBBYPTTCNPPQHOP-UHFFFAOYSA-N
XLogP1.49
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone (CID 56812053) is 1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone is CC(c1ccc(-n2cncn2)cc1)N(C)CC(=O)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone?
The InChIKey is BBYPTTCNPPQHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-13(19(2)10-16(22)20-8-3-9-20)14-4-6-15(7-5-14)21-12-17-11-18-21/h4-7,11-13H,3,8-10H2,1-2H3.
What are the key properties of 1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone?
1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone has a molecular weight of 299.38 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone is sourced from PubChem (CID 56812053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).