5-[(3-ethoxycyclobutyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole

C12H21N3O — CID 103164423

IUPAC5-[(3-ethoxycyclobutyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
SMILESCCOC1CC(Cc2nc(C(C)C)n[nH]2)C1
InChIInChI=1S/C12H21N3O/c1-4-16-10-5-9(6-10)7-11-13-12(8(2)3)15-14-11/h8-10H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyLZHPOYGMWKZCDJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.29
Rot. Bonds5

About 5-[(3-ethoxycyclobutyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole

5-[(3-ethoxycyclobutyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole (PubChem CID 103164423) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 5-[(3-ethoxycyclobutyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-ethoxycyclobutyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
PubChem CID103164423
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name5-[(3-ethoxycyclobutyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
SMILESCCOC1CC(Cc2nc(C(C)C)n[nH]2)C1
InChIInChI=1S/C12H21N3O/c1-4-16-10-5-9(6-10)7-11-13-12(8(2)3)15-14-11/h8-10H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyLZHPOYGMWKZCDJ-UHFFFAOYSA-N
XLogP2.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxycyclobutyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-[(3-ethoxycyclobutyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole (CID 103164423) is 5-[(3-ethoxycyclobutyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3-ethoxycyclobutyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3-ethoxycyclobutyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole is CCOC1CC(Cc2nc(C(C)C)n[nH]2)C1.
What is the InChIKey of 5-[(3-ethoxycyclobutyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is LZHPOYGMWKZCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-4-16-10-5-9(6-10)7-11-13-12(8(2)3)15-14-11/h8-10H,4-7H2,1-3H3,(H,13,14,15).
What are the key properties of 5-[(3-ethoxycyclobutyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole?
5-[(3-ethoxycyclobutyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 223.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxycyclobutyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 103164423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).