5-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(oxan-2-yl)-1,2,4-triazol-3-amine

C16H21ClN6O — CID 75538894

IUPAC5-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(oxan-2-yl)-1,2,4-triazol-3-amine
SMILESCN(C)c1ccc(/C=N/Nc2nc(Cl)nn2C2CCCCO2)cc1
InChIInChI=1S/C16H21ClN6O/c1-22(2)13-8-6-12(7-9-13)11-18-20-16-19-15(17)21-23(16)14-5-3-4-10-24-14/h6-9,11,14H,3-5,10H2,1-2H3,(H,19,20,21)/b18-11+
InChIKeyHSNXPKYRSZCILK-WOJGMQOQSA-N
MW348.84 g/mol
LogP3.14
Rot. Bonds5

About 5-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(oxan-2-yl)-1,2,4-triazol-3-amine

5-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(oxan-2-yl)-1,2,4-triazol-3-amine (PubChem CID 75538894) has the molecular formula C16H21ClN6O and a molecular weight of 348.84 g/mol. Its IUPAC name is 5-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(oxan-2-yl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(oxan-2-yl)-1,2,4-triazol-3-amine
PubChem CID75538894
Molecular FormulaC16H21ClN6O
Molecular Weight348.84 g/mol
Exact Mass348.15
IUPAC Name5-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(oxan-2-yl)-1,2,4-triazol-3-amine
SMILESCN(C)c1ccc(/C=N/Nc2nc(Cl)nn2C2CCCCO2)cc1
InChIInChI=1S/C16H21ClN6O/c1-22(2)13-8-6-12(7-9-13)11-18-20-16-19-15(17)21-23(16)14-5-3-4-10-24-14/h6-9,11,14H,3-5,10H2,1-2H3,(H,19,20,21)/b18-11+
InChIKeyHSNXPKYRSZCILK-WOJGMQOQSA-N
XLogP3.14
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(oxan-2-yl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(oxan-2-yl)-1,2,4-triazol-3-amine (CID 75538894) is 5-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(oxan-2-yl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(oxan-2-yl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(oxan-2-yl)-1,2,4-triazol-3-amine is CN(C)c1ccc(/C=N/Nc2nc(Cl)nn2C2CCCCO2)cc1.
What is the InChIKey of 5-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(oxan-2-yl)-1,2,4-triazol-3-amine?
The InChIKey is HSNXPKYRSZCILK-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H21ClN6O/c1-22(2)13-8-6-12(7-9-13)11-18-20-16-19-15(17)21-23(16)14-5-3-4-10-24-14/h6-9,11,14H,3-5,10H2,1-2H3,(H,19,20,21)/b18-11+.
What are the key properties of 5-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(oxan-2-yl)-1,2,4-triazol-3-amine?
5-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(oxan-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 348.84 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(oxan-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 75538894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).