3-[5-(5-ethoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutan-1-amine;dihydrochloride

C19H23Cl2N5O — CID 156693526

IUPAC3-[5-(5-ethoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutan-1-amine;dihydrochloride
SMILESCCOc1ccc(-c2nnc(C3CC(N)C3)n2-c2ccccc2)nc1.Cl.Cl
InChIInChI=1S/C19H21N5O.2ClH/c1-2-25-16-8-9-17(21-12-16)19-23-22-18(13-10-14(20)11-13)24(19)15-6-4-3-5-7-15;;/h3-9,12-14H,2,10-11,20H2,1H3;2*1H
InChIKeyNXUGPPGNTCNTHE-UHFFFAOYSA-N
MW408.33 g/mol
LogP3.78
Rot. Bonds5

About 3-[5-(5-ethoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutan-1-amine;dihydrochloride

3-[5-(5-ethoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutan-1-amine;dihydrochloride (PubChem CID 156693526) has the molecular formula C19H23Cl2N5O and a molecular weight of 408.33 g/mol. Its IUPAC name is 3-[5-(5-ethoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-[5-(5-ethoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutan-1-amine;dihydrochloride
PubChem CID156693526
Molecular FormulaC19H23Cl2N5O
Molecular Weight408.33 g/mol
Exact Mass407.13
IUPAC Name3-[5-(5-ethoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutan-1-amine;dihydrochloride
SMILESCCOc1ccc(-c2nnc(C3CC(N)C3)n2-c2ccccc2)nc1.Cl.Cl
InChIInChI=1S/C19H21N5O.2ClH/c1-2-25-16-8-9-17(21-12-16)19-23-22-18(13-10-14(20)11-13)24(19)15-6-4-3-5-7-15;;/h3-9,12-14H,2,10-11,20H2,1H3;2*1H
InChIKeyNXUGPPGNTCNTHE-UHFFFAOYSA-N
XLogP3.78
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-ethoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutan-1-amine;dihydrochloride?
The IUPAC name of 3-[5-(5-ethoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutan-1-amine;dihydrochloride (CID 156693526) is 3-[5-(5-ethoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutan-1-amine;dihydrochloride.
What is the SMILES notation for 3-[5-(5-ethoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutan-1-amine;dihydrochloride?
The canonical SMILES for 3-[5-(5-ethoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutan-1-amine;dihydrochloride is CCOc1ccc(-c2nnc(C3CC(N)C3)n2-c2ccccc2)nc1.Cl.Cl.
What is the InChIKey of 3-[5-(5-ethoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutan-1-amine;dihydrochloride?
The InChIKey is NXUGPPGNTCNTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O.2ClH/c1-2-25-16-8-9-17(21-12-16)19-23-22-18(13-10-14(20)11-13)24(19)15-6-4-3-5-7-15;;/h3-9,12-14H,2,10-11,20H2,1H3;2*1H.
What are the key properties of 3-[5-(5-ethoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutan-1-amine;dihydrochloride?
3-[5-(5-ethoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutan-1-amine;dihydrochloride has a molecular weight of 408.33 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-ethoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutan-1-amine;dihydrochloride is sourced from PubChem (CID 156693526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).