3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol

C22H29N3O — CID 136646457

IUPAC3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol
SMILESCCCCCC12CCC(c3nnc(-c4ccc(O)cc4C)n3C)=C(C1)C2
InChIInChI=1S/C22H29N3O/c1-4-5-6-10-22-11-9-19(16(13-22)14-22)21-24-23-20(25(21)3)18-8-7-17(26)12-15(18)2/h7-8,12,26H,4-6,9-11,13-14H2,1-3H3
InChIKeyHJFNFBGUTHAVLB-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.40
Rot. Bonds6

About 3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol

3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol (PubChem CID 136646457) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol
PubChem CID136646457
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol
SMILESCCCCCC12CCC(c3nnc(-c4ccc(O)cc4C)n3C)=C(C1)C2
InChIInChI=1S/C22H29N3O/c1-4-5-6-10-22-11-9-19(16(13-22)14-22)21-24-23-20(25(21)3)18-8-7-17(26)12-15(18)2/h7-8,12,26H,4-6,9-11,13-14H2,1-3H3
InChIKeyHJFNFBGUTHAVLB-UHFFFAOYSA-N
XLogP5.40
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol 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 3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol (CID 136646457) is 3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol is CCCCCC12CCC(c3nnc(-c4ccc(O)cc4C)n3C)=C(C1)C2.
What is the InChIKey of 3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol?
The InChIKey is HJFNFBGUTHAVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-4-5-6-10-22-11-9-19(16(13-22)14-22)21-24-23-20(25(21)3)18-8-7-17(26)12-15(18)2/h7-8,12,26H,4-6,9-11,13-14H2,1-3H3.
What are the key properties of 3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol?
3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol has a molecular weight of 351.49 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-methyl-5-(5-pentyl-2-bicyclo[3.1.1]hept-1-enyl)-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 136646457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).