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

C12H21N3O — CID 103164425

IUPAC5-[(3-ethoxycyclobutyl)methyl]-3-propyl-1H-1,2,4-triazole
SMILESCCCc1n[nH]c(CC2CC(OCC)C2)n1
InChIInChI=1S/C12H21N3O/c1-3-5-11-13-12(15-14-11)8-9-6-10(7-9)16-4-2/h9-10H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyHKDVNYLKMQWLFF-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.11
Rot. Bonds6

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

5-[(3-ethoxycyclobutyl)methyl]-3-propyl-1H-1,2,4-triazole (PubChem CID 103164425) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 5-[(3-ethoxycyclobutyl)methyl]-3-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-ethoxycyclobutyl)methyl]-3-propyl-1H-1,2,4-triazole
PubChem CID103164425
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name5-[(3-ethoxycyclobutyl)methyl]-3-propyl-1H-1,2,4-triazole
SMILESCCCc1n[nH]c(CC2CC(OCC)C2)n1
InChIInChI=1S/C12H21N3O/c1-3-5-11-13-12(15-14-11)8-9-6-10(7-9)16-4-2/h9-10H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyHKDVNYLKMQWLFF-UHFFFAOYSA-N
XLogP2.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.11
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-propyl-1H-1,2,4-triazole?
The IUPAC name of 5-[(3-ethoxycyclobutyl)methyl]-3-propyl-1H-1,2,4-triazole (CID 103164425) is 5-[(3-ethoxycyclobutyl)methyl]-3-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3-ethoxycyclobutyl)methyl]-3-propyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3-ethoxycyclobutyl)methyl]-3-propyl-1H-1,2,4-triazole is CCCc1n[nH]c(CC2CC(OCC)C2)n1.
What is the InChIKey of 5-[(3-ethoxycyclobutyl)methyl]-3-propyl-1H-1,2,4-triazole?
The InChIKey is HKDVNYLKMQWLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-5-11-13-12(15-14-11)8-9-6-10(7-9)16-4-2/h9-10H,3-8H2,1-2H3,(H,13,14,15).
What are the key properties of 5-[(3-ethoxycyclobutyl)methyl]-3-propyl-1H-1,2,4-triazole?
5-[(3-ethoxycyclobutyl)methyl]-3-propyl-1H-1,2,4-triazole has a molecular weight of 223.32 g/mol, XLogP of 2.11, 6 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-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 103164425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).