1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one

C19H21ClN4O2 — CID 41402474

IUPAC1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one
SMILESO=C(Cn1nnn(-c2ccccc2Cl)c1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H21ClN4O2/c20-15-3-1-2-4-16(15)24-18(26)23(21-22-24)11-17(25)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2
InChIKeyRHWQTJODWIJSDM-UHFFFAOYSA-N
MW372.86 g/mol
LogP2.87
Rot. Bonds4

About 1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one

1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one (PubChem CID 41402474) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one.

Molecular Properties

Compound Name1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one
PubChem CID41402474
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one
SMILESO=C(Cn1nnn(-c2ccccc2Cl)c1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H21ClN4O2/c20-15-3-1-2-4-16(15)24-18(26)23(21-22-24)11-17(25)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2
InChIKeyRHWQTJODWIJSDM-UHFFFAOYSA-N
XLogP2.87
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one 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-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one?
The IUPAC name of 1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one (CID 41402474) is 1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one.
What is the SMILES notation for 1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one?
The canonical SMILES for 1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one is O=C(Cn1nnn(-c2ccccc2Cl)c1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one?
The InChIKey is RHWQTJODWIJSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c20-15-3-1-2-4-16(15)24-18(26)23(21-22-24)11-17(25)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2.
What are the key properties of 1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one?
1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one has a molecular weight of 372.86 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)-2-oxoethyl]-4-(2-chlorophenyl)tetrazol-5-one is sourced from PubChem (CID 41402474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).