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

C22H27FN4O3 — CID 42838488

IUPAC1-[4-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCOc1nc(-c2cccc(F)c2)n(-c2ccc(NCC(O)COC(C)(C)C)cc2)n1
InChIInChI=1S/C22H27FN4O3/c1-22(2,3)30-14-19(28)13-24-17-8-10-18(11-9-17)27-20(25-21(26-27)29-4)15-6-5-7-16(23)12-15/h5-12,19,24,28H,13-14H2,1-4H3
InChIKeyGDHZWHLIFNGBRS-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.67
Rot. Bonds8

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

1-[4-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 42838488) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-[4-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID42838488
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name1-[4-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCOc1nc(-c2cccc(F)c2)n(-c2ccc(NCC(O)COC(C)(C)C)cc2)n1
InChIInChI=1S/C22H27FN4O3/c1-22(2,3)30-14-19(28)13-24-17-8-10-18(11-9-17)27-20(25-21(26-27)29-4)15-6-5-7-16(23)12-15/h5-12,19,24,28H,13-14H2,1-4H3
InChIKeyGDHZWHLIFNGBRS-UHFFFAOYSA-N
XLogP3.67
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of 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) is 1-[4-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-[4-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for 1-[4-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is COc1nc(-c2cccc(F)c2)n(-c2ccc(NCC(O)COC(C)(C)C)cc2)n1.
What is the InChIKey of 1-[4-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is GDHZWHLIFNGBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-22(2,3)30-14-19(28)13-24-17-8-10-18(11-9-17)27-20(25-21(26-27)29-4)15-6-5-7-16(23)12-15/h5-12,19,24,28H,13-14H2,1-4H3.
What are the key properties of 1-[4-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
1-[4-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 414.48 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 42838488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).