5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile

C18H24N4O — CID 146475729

IUPAC5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile
SMILESCOc1c(-c2n[nH]nc2C#N)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C18H24N4O/c1-17(2,3)11-8-12(15-14(10-19)20-22-21-15)16(23-7)13(9-11)18(4,5)6/h8-9H,1-7H3,(H,20,21,22)
InChIKeySIIMOTQDSNNLSO-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.95
Rot. Bonds2

About 5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile

5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile (PubChem CID 146475729) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile
PubChem CID146475729
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile
SMILESCOc1c(-c2n[nH]nc2C#N)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C18H24N4O/c1-17(2,3)11-8-12(15-14(10-19)20-22-21-15)16(23-7)13(9-11)18(4,5)6/h8-9H,1-7H3,(H,20,21,22)
InChIKeySIIMOTQDSNNLSO-UHFFFAOYSA-N
XLogP3.95
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile 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 5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile?
The IUPAC name of 5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile (CID 146475729) is 5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile is COc1c(-c2n[nH]nc2C#N)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile?
The InChIKey is SIIMOTQDSNNLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-17(2,3)11-8-12(15-14(10-19)20-22-21-15)16(23-7)13(9-11)18(4,5)6/h8-9H,1-7H3,(H,20,21,22).
What are the key properties of 5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile?
5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile has a molecular weight of 312.42 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile is sourced from PubChem (CID 146475729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).