[(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-(1,2,4-triazol-4-yl)benzoate

C18H22N4O2 — CID 97236827

IUPAC[(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-(1,2,4-triazol-4-yl)benzoate
SMILESCCN(CC)CC#C[C@@H](C)OC(=O)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C18H22N4O2/c1-4-21(5-2)12-6-7-15(3)24-18(23)16-8-10-17(11-9-16)22-13-19-20-14-22/h8-11,13-15H,4-5,12H2,1-3H3/t15-/m1/s1
InChIKeyFQXPXSWCRYIZJO-OAHLLOKOSA-N
MW326.40 g/mol
LogP2.16
Rot. Bonds6

About [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-(1,2,4-triazol-4-yl)benzoate

[(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-(1,2,4-triazol-4-yl)benzoate (PubChem CID 97236827) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-(1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Name[(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-(1,2,4-triazol-4-yl)benzoate
PubChem CID97236827
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-(1,2,4-triazol-4-yl)benzoate
SMILESCCN(CC)CC#C[C@@H](C)OC(=O)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C18H22N4O2/c1-4-21(5-2)12-6-7-15(3)24-18(23)16-8-10-17(11-9-16)22-13-19-20-14-22/h8-11,13-15H,4-5,12H2,1-3H3/t15-/m1/s1
InChIKeyFQXPXSWCRYIZJO-OAHLLOKOSA-N
XLogP2.16
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-(1,2,4-triazol-4-yl)benzoate?
The IUPAC name of [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-(1,2,4-triazol-4-yl)benzoate (CID 97236827) is [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-(1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-(1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-(1,2,4-triazol-4-yl)benzoate is CCN(CC)CC#C[C@@H](C)OC(=O)c1ccc(-n2cnnc2)cc1.
What is the InChIKey of [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-(1,2,4-triazol-4-yl)benzoate?
The InChIKey is FQXPXSWCRYIZJO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-4-21(5-2)12-6-7-15(3)24-18(23)16-8-10-17(11-9-16)22-13-19-20-14-22/h8-11,13-15H,4-5,12H2,1-3H3/t15-/m1/s1.
What are the key properties of [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-(1,2,4-triazol-4-yl)benzoate?
[(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-(1,2,4-triazol-4-yl)benzoate has a molecular weight of 326.40 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-(1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 97236827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).