5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile

C18H23N5 — CID 94939035

IUPAC5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile
SMILESCC(C)(C)c1c(C#N)nnn1-c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C18H23N5/c1-18(2,3)17-16(13-19)20-21-23(17)15-9-7-14(8-10-15)22-11-5-4-6-12-22/h7-10H,4-6,11-12H2,1-3H3
InChIKeyIMZMQOPFMFYIPZ-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.43
Rot. Bonds2

About 5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile

5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile (PubChem CID 94939035) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile
PubChem CID94939035
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile
SMILESCC(C)(C)c1c(C#N)nnn1-c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C18H23N5/c1-18(2,3)17-16(13-19)20-21-23(17)15-9-7-14(8-10-15)22-11-5-4-6-12-22/h7-10H,4-6,11-12H2,1-3H3
InChIKeyIMZMQOPFMFYIPZ-UHFFFAOYSA-N
XLogP3.43
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-1-(4-piperidin-1-ylphenyl)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

Related Compounds

5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199585
5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199601
5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile
CID 82196612
5-(5-tert-butyl-4-cyanotriazol-1-yl)-2-hydroxybenzoic acid
CID 82199263
5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile
CID 82195795
1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199678
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199546
4-fluorobenzonitrile;4-piperidin-1-ylbenzonitrile
CID 158355573
5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199580
5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile
CID 82206183
4-(azepan-1-yl)-2-ethylbenzonitrile
CID 84692086

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile?
The IUPAC name of 5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile (CID 94939035) is 5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile is CC(C)(C)c1c(C#N)nnn1-c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile?
The InChIKey is IMZMQOPFMFYIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-18(2,3)17-16(13-19)20-21-23(17)15-9-7-14(8-10-15)22-11-5-4-6-12-22/h7-10H,4-6,11-12H2,1-3H3.
What are the key properties of 5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile?
5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile has a molecular weight of 309.42 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 94939035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).