5-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine

C21H27FN4 — CID 11681902

IUPAC5-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine
SMILESCCn1c(N(C)c2ccc(F)cc2)nnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27FN4/c1-3-26-19(21-11-14-8-15(12-21)10-16(9-14)13-21)23-24-20(26)25(2)18-6-4-17(22)5-7-18/h4-7,14-16H,3,8-13H2,1-2H3
InChIKeyPYWJEGIUGGGRSE-UHFFFAOYSA-N
MW354.47 g/mol
LogP4.67
Rot. Bonds4

About 5-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine

5-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine (PubChem CID 11681902) has the molecular formula C21H27FN4 and a molecular weight of 354.47 g/mol. Its IUPAC name is 5-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine
PubChem CID11681902
Molecular FormulaC21H27FN4
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Name5-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine
SMILESCCn1c(N(C)c2ccc(F)cc2)nnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27FN4/c1-3-26-19(21-11-14-8-15(12-21)10-16(9-14)13-21)23-24-20(26)25(2)18-6-4-17(22)5-7-18/h4-7,14-16H,3,8-13H2,1-2H3
InChIKeyPYWJEGIUGGGRSE-UHFFFAOYSA-N
XLogP4.67
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine 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-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine (CID 11681902) is 5-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine is CCn1c(N(C)c2ccc(F)cc2)nnc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine?
The InChIKey is PYWJEGIUGGGRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4/c1-3-26-19(21-11-14-8-15(12-21)10-16(9-14)13-21)23-24-20(26)25(2)18-6-4-17(22)5-7-18/h4-7,14-16H,3,8-13H2,1-2H3.
What are the key properties of 5-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine?
5-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine has a molecular weight of 354.47 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-4-ethyl-N-(4-fluorophenyl)-N-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 11681902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).