(2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol

C27H29FN4O4 — CID 93177043

IUPAC(2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol
SMILESCOCCOc1nc(-c2ccc(F)cc2)n(-c2ccc(NC[C@@H](O)COCc3ccccc3)cc2)n1
InChIInChI=1S/C27H29FN4O4/c1-34-15-16-36-27-30-26(21-7-9-22(28)10-8-21)32(31-27)24-13-11-23(12-14-24)29-17-25(33)19-35-18-20-5-3-2-4-6-20/h2-14,25,29,33H,15-19H2,1H3/t25-/m1/s1
InChIKeyBZNWDDGMBCIGKT-RUZDIDTESA-N
MW492.55 g/mol
LogP4.09
Rot. Bonds13

About (2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol

(2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol (PubChem CID 93177043) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is (2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol
PubChem CID93177043
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name(2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol
SMILESCOCCOc1nc(-c2ccc(F)cc2)n(-c2ccc(NC[C@@H](O)COCc3ccccc3)cc2)n1
InChIInChI=1S/C27H29FN4O4/c1-34-15-16-36-27-30-26(21-7-9-22(28)10-8-21)32(31-27)24-13-11-23(12-14-24)29-17-25(33)19-35-18-20-5-3-2-4-6-20/h2-14,25,29,33H,15-19H2,1H3/t25-/m1/s1
InChIKeyBZNWDDGMBCIGKT-RUZDIDTESA-N
XLogP4.09
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol
CID 46014119
1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol
CID 46014117
1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 42838549
1-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol
CID 42838444
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-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93177027
(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-[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-[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-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46014096

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol (CID 93177043) is (2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol is COCCOc1nc(-c2ccc(F)cc2)n(-c2ccc(NC[C@@H](O)COCc3ccccc3)cc2)n1.
What is the InChIKey of (2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol?
The InChIKey is BZNWDDGMBCIGKT-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-34-15-16-36-27-30-26(21-7-9-22(28)10-8-21)32(31-27)24-13-11-23(12-14-24)29-17-25(33)19-35-18-20-5-3-2-4-6-20/h2-14,25,29,33H,15-19H2,1H3/t25-/m1/s1.
What are the key properties of (2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol?
(2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol has a molecular weight of 492.55 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 93177043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).