1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole

C14H18N6 — CID 98370857

IUPAC1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole
SMILESc1ncn(C23C[C@H]4C[C@@H](CC(n5cnnc5)(C4)C2)C3)n1
InChIInChI=1S/C14H18N6/c1-11-2-13(19-9-16-17-10-19)3-12(1)5-14(4-11,6-13)20-8-15-7-18-20/h7-12H,1-6H2/t11-,12-,13?,14?/m0/s1
InChIKeyHVZCHXFUPSKWKA-FEPKRQSRSA-N
MW270.34 g/mol
LogP1.57
Rot. Bonds2

About 1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole

1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole (PubChem CID 98370857) has the molecular formula C14H18N6 and a molecular weight of 270.34 g/mol. Its IUPAC name is 1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole
PubChem CID98370857
Molecular FormulaC14H18N6
Molecular Weight270.34 g/mol
Exact Mass270.16
IUPAC Name1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole
SMILESc1ncn(C23C[C@H]4C[C@@H](CC(n5cnnc5)(C4)C2)C3)n1
InChIInChI=1S/C14H18N6/c1-11-2-13(19-9-16-17-10-19)3-12(1)5-14(4-11,6-13)20-8-15-7-18-20/h7-12H,1-6H2/t11-,12-,13?,14?/m0/s1
InChIKeyHVZCHXFUPSKWKA-FEPKRQSRSA-N
XLogP1.57
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole 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 1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole?
The IUPAC name of 1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole (CID 98370857) is 1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole?
The canonical SMILES for 1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole is c1ncn(C23C[C@H]4C[C@@H](CC(n5cnnc5)(C4)C2)C3)n1.
What is the InChIKey of 1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole?
The InChIKey is HVZCHXFUPSKWKA-FEPKRQSRSA-N. The full InChI is InChI=1S/C14H18N6/c1-11-2-13(19-9-16-17-10-19)3-12(1)5-14(4-11,6-13)20-8-15-7-18-20/h7-12H,1-6H2/t11-,12-,13?,14?/m0/s1.
What are the key properties of 1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole?
1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole has a molecular weight of 270.34 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole is sourced from PubChem (CID 98370857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).