1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C23H32N4O5 — CID 42838466

IUPAC1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCCOCCOc1nc(-c2ccco2)n(-c2ccc(NCC(O)COC(C)(C)C)cc2)n1
InChIInChI=1S/C23H32N4O5/c1-5-29-13-14-31-22-25-21(20-7-6-12-30-20)27(26-22)18-10-8-17(9-11-18)24-15-19(28)16-32-23(2,3)4/h6-12,19,24,28H,5,13-16H2,1-4H3
InChIKeyHXKXMPDEXCFMAK-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.53
Rot. Bonds12

About 1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 42838466) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID42838466
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCCOCCOc1nc(-c2ccco2)n(-c2ccc(NCC(O)COC(C)(C)C)cc2)n1
InChIInChI=1S/C23H32N4O5/c1-5-29-13-14-31-22-25-21(20-7-6-12-30-20)27(26-22)18-10-8-17(9-11-18)24-15-19(28)16-32-23(2,3)4/h6-12,19,24,28H,5,13-16H2,1-4H3
InChIKeyHXKXMPDEXCFMAK-UHFFFAOYSA-N
XLogP3.53
TPSA103.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93177027
1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46014096
1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol
CID 46014117
(2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 93177054
1-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46014082
1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 46014147
1-ethoxy-3-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 42838506
1-[4-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 42838488
1-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol
CID 42838444
(2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol
CID 93176994
(2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol
CID 93177043
1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol
CID 46014119

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of 1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 42838466) is 1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for 1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CCOCCOc1nc(-c2ccco2)n(-c2ccc(NCC(O)COC(C)(C)C)cc2)n1.
What is the InChIKey of 1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is HXKXMPDEXCFMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-5-29-13-14-31-22-25-21(20-7-6-12-30-20)27(26-22)18-10-8-17(9-11-18)24-15-19(28)16-32-23(2,3)4/h6-12,19,24,28H,5,13-16H2,1-4H3.
What are the key properties of 1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 444.53 g/mol, XLogP of 3.53, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 42838466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).