2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol

C15H13F2N4OP — CID 142975949

IUPAC2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol
SMILESCc1ccc(O)c(-c2n[nH]c(-c3ccc(C(F)(F)P)cn3)n2)c1
InChIInChI=1S/C15H13F2N4OP/c1-8-2-5-12(22)10(6-8)13-19-14(21-20-13)11-4-3-9(7-18-11)15(16,17)23/h2-7,22H,23H2,1H3,(H,19,20,21)
InChIKeyJANBKDHRXMALDA-UHFFFAOYSA-N
MW334.27 g/mol
LogP3.47
Rot. Bonds3

About 2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol

2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol (PubChem CID 142975949) has the molecular formula C15H13F2N4OP and a molecular weight of 334.27 g/mol. Its IUPAC name is 2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol
PubChem CID142975949
Molecular FormulaC15H13F2N4OP
Molecular Weight334.27 g/mol
Exact Mass334.08
IUPAC Name2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol
SMILESCc1ccc(O)c(-c2n[nH]c(-c3ccc(C(F)(F)P)cn3)n2)c1
InChIInChI=1S/C15H13F2N4OP/c1-8-2-5-12(22)10(6-8)13-19-14(21-20-13)11-4-3-9(7-18-11)15(16,17)23/h2-7,22H,23H2,1H3,(H,19,20,21)
InChIKeyJANBKDHRXMALDA-UHFFFAOYSA-N
XLogP3.47
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol?
The IUPAC name of 2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol (CID 142975949) is 2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol.
What is the SMILES notation for 2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol?
The canonical SMILES for 2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol is Cc1ccc(O)c(-c2n[nH]c(-c3ccc(C(F)(F)P)cn3)n2)c1.
What is the InChIKey of 2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol?
The InChIKey is JANBKDHRXMALDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N4OP/c1-8-2-5-12(22)10(6-8)13-19-14(21-20-13)11-4-3-9(7-18-11)15(16,17)23/h2-7,22H,23H2,1H3,(H,19,20,21).
What are the key properties of 2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol?
2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol has a molecular weight of 334.27 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-4-methylphenol is sourced from PubChem (CID 142975949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).