4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile

C18H17N5O — CID 134589185

IUPAC4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(Nc2ncn(-c3ccccc3)n2)ccc1C#N
InChIInChI=1S/C18H17N5O/c1-13(2)24-17-10-15(9-8-14(17)11-19)21-18-20-12-23(22-18)16-6-4-3-5-7-16/h3-10,12-13H,1-2H3,(H,21,22)
InChIKeyOLZIEFLFGLARDK-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.67
Rot. Bonds5

About 4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile

4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile (PubChem CID 134589185) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile
PubChem CID134589185
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(Nc2ncn(-c3ccccc3)n2)ccc1C#N
InChIInChI=1S/C18H17N5O/c1-13(2)24-17-10-15(9-8-14(17)11-19)21-18-20-12-23(22-18)16-6-4-3-5-7-16/h3-10,12-13H,1-2H3,(H,21,22)
InChIKeyOLZIEFLFGLARDK-UHFFFAOYSA-N
XLogP3.67
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile (CID 134589185) is 4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile is CC(C)Oc1cc(Nc2ncn(-c3ccccc3)n2)ccc1C#N.
What is the InChIKey of 4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile?
The InChIKey is OLZIEFLFGLARDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-13(2)24-17-10-15(9-8-14(17)11-19)21-18-20-12-23(22-18)16-6-4-3-5-7-16/h3-10,12-13H,1-2H3,(H,21,22).
What are the key properties of 4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile?
4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile has a molecular weight of 319.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 134589185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).