5-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]-2-chloroaniline

C18H21ClN4 — CID 82569499

IUPAC5-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]-2-chloroaniline
SMILESNc1cc(-c2n[nH]c(C34CC5CC(CC(C5)C3)C4)n2)ccc1Cl
InChIInChI=1S/C18H21ClN4/c19-14-2-1-13(6-15(14)20)16-21-17(23-22-16)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9,20H2,(H,21,22,23)
InChIKeyYDQYCDYBUILJKS-UHFFFAOYSA-N
MW328.85 g/mol
LogP4.18
Rot. Bonds2

About 5-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]-2-chloroaniline

5-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]-2-chloroaniline (PubChem CID 82569499) has the molecular formula C18H21ClN4 and a molecular weight of 328.85 g/mol. Its IUPAC name is 5-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]-2-chloroaniline.

Molecular Properties

Compound Name5-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]-2-chloroaniline
PubChem CID82569499
Molecular FormulaC18H21ClN4
Molecular Weight328.85 g/mol
Exact Mass328.15
IUPAC Name5-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]-2-chloroaniline
SMILESNc1cc(-c2n[nH]c(C34CC5CC(CC(C5)C3)C4)n2)ccc1Cl
InChIInChI=1S/C18H21ClN4/c19-14-2-1-13(6-15(14)20)16-21-17(23-22-16)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9,20H2,(H,21,22,23)
InChIKeyYDQYCDYBUILJKS-UHFFFAOYSA-N
XLogP4.18
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.85
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]-2-chloroaniline?
The IUPAC name of 5-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]-2-chloroaniline (CID 82569499) is 5-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]-2-chloroaniline.
What is the SMILES notation for 5-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]-2-chloroaniline?
The canonical SMILES for 5-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]-2-chloroaniline is Nc1cc(-c2n[nH]c(C34CC5CC(CC(C5)C3)C4)n2)ccc1Cl.
What is the InChIKey of 5-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]-2-chloroaniline?
The InChIKey is YDQYCDYBUILJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4/c19-14-2-1-13(6-15(14)20)16-21-17(23-22-16)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9,20H2,(H,21,22,23).
What are the key properties of 5-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]-2-chloroaniline?
5-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]-2-chloroaniline has a molecular weight of 328.85 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]-2-chloroaniline is sourced from PubChem (CID 82569499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).