4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one

C16H24N4O — CID 81482018

IUPAC4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCCN2)n1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24N4O/c21-15-19-18-14(13-2-1-3-17-13)20(15)16-7-10-4-11(8-16)6-12(5-10)9-16/h10-13,17H,1-9H2,(H,19,21)
InChIKeyJHUFTXBPQPGIIP-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.92
Rot. Bonds2

About 4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one

4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 81482018) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
PubChem CID81482018
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCCN2)n1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24N4O/c21-15-19-18-14(13-2-1-3-17-13)20(15)16-7-10-4-11(8-16)6-12(5-10)9-16/h10-13,17H,1-9H2,(H,19,21)
InChIKeyJHUFTXBPQPGIIP-UHFFFAOYSA-N
XLogP1.92
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one (CID 81482018) is 4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(C2CCCN2)n1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is JHUFTXBPQPGIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c21-15-19-18-14(13-2-1-3-17-13)20(15)16-7-10-4-11(8-16)6-12(5-10)9-16/h10-13,17H,1-9H2,(H,19,21).
What are the key properties of 4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 288.39 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81482018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).