1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol

C26H30N4O4S — CID 46014117

IUPAC1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol
SMILESCCOCCOc1nc(-c2cccs2)n(-c2ccc(NCC(O)COCc3ccccc3)cc2)n1
InChIInChI=1S/C26H30N4O4S/c1-2-32-14-15-34-26-28-25(24-9-6-16-35-24)30(29-26)22-12-10-21(11-13-22)27-17-23(31)19-33-18-20-7-4-3-5-8-20/h3-13,16,23,27,31H,2,14-15,17-19H2,1H3
InChIKeyYFOHRUMHFOCWQU-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.40
Rot. Bonds14

About 1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol

1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol (PubChem CID 46014117) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol
PubChem CID46014117
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol
SMILESCCOCCOc1nc(-c2cccs2)n(-c2ccc(NCC(O)COCc3ccccc3)cc2)n1
InChIInChI=1S/C26H30N4O4S/c1-2-32-14-15-34-26-28-25(24-9-6-16-35-24)30(29-26)22-12-10-21(11-13-22)27-17-23(31)19-33-18-20-7-4-3-5-8-20/h3-13,16,23,27,31H,2,14-15,17-19H2,1H3
InChIKeyYFOHRUMHFOCWQU-UHFFFAOYSA-N
XLogP4.40
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.40
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-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol
CID 93177043
(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-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 42838466
1-ethoxy-3-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 42838506
(2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 93177054
1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 46014147
1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol
CID 46014100
1-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol
CID 42838444
1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol
CID 46014119
4-[3-(2-methoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]aniline
CID 42779271
1-[4-(diethylamino)anilino]-3-phenylmethoxypropan-2-ol
CID 113231396
(2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol
CID 93176994

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol (CID 46014117) is 1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol is CCOCCOc1nc(-c2cccs2)n(-c2ccc(NCC(O)COCc3ccccc3)cc2)n1.
What is the InChIKey of 1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol?
The InChIKey is YFOHRUMHFOCWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-2-32-14-15-34-26-28-25(24-9-6-16-35-24)30(29-26)22-12-10-21(11-13-22)27-17-23(31)19-33-18-20-7-4-3-5-8-20/h3-13,16,23,27,31H,2,14-15,17-19H2,1H3.
What are the key properties of 1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol?
1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol has a molecular weight of 494.62 g/mol, XLogP of 4.40, 14 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-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 46014117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).