2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile

C19H15N5O — CID 3769831

IUPAC2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
SMILESCC1=C(n2nnc3ccccc32)C(c2ccccc2)C(C#N)=C(N)O1
InChIInChI=1S/C19H15N5O/c1-12-18(24-16-10-6-5-9-15(16)22-23-24)17(13-7-3-2-4-8-13)14(11-20)19(21)25-12/h2-10,17H,21H2,1H3
InChIKeyKCHZSQYIEAAJMH-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.13
Rot. Bonds2

About 2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile

2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile (PubChem CID 3769831) has the molecular formula C19H15N5O and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
PubChem CID3769831
Molecular FormulaC19H15N5O
Molecular Weight329.36 g/mol
Exact Mass329.13
IUPAC Name2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
SMILESCC1=C(n2nnc3ccccc32)C(c2ccccc2)C(C#N)=C(N)O1
InChIInChI=1S/C19H15N5O/c1-12-18(24-16-10-6-5-9-15(16)22-23-24)17(13-7-3-2-4-8-13)14(11-20)19(21)25-12/h2-10,17H,21H2,1H3
InChIKeyKCHZSQYIEAAJMH-UHFFFAOYSA-N
XLogP3.13
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile?
The IUPAC name of 2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile (CID 3769831) is 2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile?
The canonical SMILES for 2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile is CC1=C(n2nnc3ccccc32)C(c2ccccc2)C(C#N)=C(N)O1.
What is the InChIKey of 2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile?
The InChIKey is KCHZSQYIEAAJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O/c1-12-18(24-16-10-6-5-9-15(16)22-23-24)17(13-7-3-2-4-8-13)14(11-20)19(21)25-12/h2-10,17H,21H2,1H3.
What are the key properties of 2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile?
2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile has a molecular weight of 329.36 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(benzotriazol-1-yl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 3769831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).