1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile

C15H17N5O — CID 82199653

IUPAC1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
SMILESCN(C)c1ccc(-n2nnc(C#N)c2C2CCCO2)cc1
InChIInChI=1S/C15H17N5O/c1-19(2)11-5-7-12(8-6-11)20-15(13(10-16)17-18-20)14-4-3-9-21-14/h5-8,14H,3-4,9H2,1-2H3
InChIKeyNRMWULFDKXVRNR-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.06
Rot. Bonds3

About 1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile

1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile (PubChem CID 82199653) has the molecular formula C15H17N5O and a molecular weight of 283.34 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
PubChem CID82199653
Molecular FormulaC15H17N5O
Molecular Weight283.34 g/mol
Exact Mass283.14
IUPAC Name1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
SMILESCN(C)c1ccc(-n2nnc(C#N)c2C2CCCO2)cc1
InChIInChI=1S/C15H17N5O/c1-19(2)11-5-7-12(8-6-11)20-15(13(10-16)17-18-20)14-4-3-9-21-14/h5-8,14H,3-4,9H2,1-2H3
InChIKeyNRMWULFDKXVRNR-UHFFFAOYSA-N
XLogP2.06
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile (CID 82199653) is 1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile is CN(C)c1ccc(-n2nnc(C#N)c2C2CCCO2)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile?
The InChIKey is NRMWULFDKXVRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-19(2)11-5-7-12(8-6-11)20-15(13(10-16)17-18-20)14-4-3-9-21-14/h5-8,14H,3-4,9H2,1-2H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile?
1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile has a molecular weight of 283.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 82199653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).