1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-4-methylphenyl]ethanol

C17H16F2N4O — CID 134590126

IUPAC1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-4-methylphenyl]ethanol
SMILESCc1ccc(C(C)O)cc1Nc1ncn(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C17H16F2N4O/c1-10-3-4-12(11(2)24)5-16(10)21-17-20-9-23(22-17)15-7-13(18)6-14(19)8-15/h3-9,11,24H,1-2H3,(H,21,22)
InChIKeyULLJFXVTDOUBDF-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.65
Rot. Bonds4

About 1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-4-methylphenyl]ethanol

1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-4-methylphenyl]ethanol (PubChem CID 134590126) has the molecular formula C17H16F2N4O and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-4-methylphenyl]ethanol.

Molecular Properties

Compound Name1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-4-methylphenyl]ethanol
PubChem CID134590126
Molecular FormulaC17H16F2N4O
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-4-methylphenyl]ethanol
SMILESCc1ccc(C(C)O)cc1Nc1ncn(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C17H16F2N4O/c1-10-3-4-12(11(2)24)5-16(10)21-17-20-9-23(22-17)15-7-13(18)6-14(19)8-15/h3-9,11,24H,1-2H3,(H,21,22)
InChIKeyULLJFXVTDOUBDF-UHFFFAOYSA-N
XLogP3.65
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-4-methylphenyl]ethanol?
The IUPAC name of 1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-4-methylphenyl]ethanol (CID 134590126) is 1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-4-methylphenyl]ethanol.
What is the SMILES notation for 1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-4-methylphenyl]ethanol?
The canonical SMILES for 1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-4-methylphenyl]ethanol is Cc1ccc(C(C)O)cc1Nc1ncn(-c2cc(F)cc(F)c2)n1.
What is the InChIKey of 1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-4-methylphenyl]ethanol?
The InChIKey is ULLJFXVTDOUBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O/c1-10-3-4-12(11(2)24)5-16(10)21-17-20-9-23(22-17)15-7-13(18)6-14(19)8-15/h3-9,11,24H,1-2H3,(H,21,22).
What are the key properties of 1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-4-methylphenyl]ethanol?
1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-4-methylphenyl]ethanol has a molecular weight of 330.34 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-4-methylphenyl]ethanol is sourced from PubChem (CID 134590126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).