3-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole

C13H23N3O — CID 103167597

IUPAC3-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCCOC1CC(Cc2nncn2CC(C)C)C1
InChIInChI=1S/C13H23N3O/c1-4-17-12-5-11(6-12)7-13-15-14-9-16(13)8-10(2)3/h9-12H,4-8H2,1-3H3
InChIKeyAKOCUUODBKUIPW-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.29
Rot. Bonds6

About 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole

3-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 103167597) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID103167597
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCCOC1CC(Cc2nncn2CC(C)C)C1
InChIInChI=1S/C13H23N3O/c1-4-17-12-5-11(6-12)7-13-15-14-9-16(13)8-10(2)3/h9-12H,4-8H2,1-3H3
InChIKeyAKOCUUODBKUIPW-UHFFFAOYSA-N
XLogP2.29
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(tetrahydro-2H-pyran-3-ylmethyl)piperidine
CID 91832863
4-Ethyl-3-(oxan-3-yl)-1,2,4-triazole
CID 115394846
1-Methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole
CID 141181282
1-Cyclobutyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol
CID 65605218
1-Cyclobutyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanol
CID 65605219
1-Cyclobutyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 65605220
5-(2-Ethyl-1,2,4-triazol-3-yl)-4-methylpentan-2-ol
CID 65617409
4-Methyl-5-(2-propyl-1,2,4-triazol-3-yl)pentan-2-ol
CID 65617410
4-Methyl-5-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 65617411
4-Methyl-5-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-ol
CID 65617611
4,4-Dimethyl-5-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-ol
CID 65617811
5-[2-(2-Methylpropyl)-1,2,4-triazol-3-yl]pentan-2-ol
CID 65618418

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole (CID 103167597) is 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole is CCOC1CC(Cc2nncn2CC(C)C)C1.
What is the InChIKey of 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is AKOCUUODBKUIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-4-17-12-5-11(6-12)7-13-15-14-9-16(13)8-10(2)3/h9-12H,4-8H2,1-3H3.
What are the key properties of 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole?
3-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 237.35 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 103167597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).