5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile

C14H11F2N6PS — CID 170147279

IUPAC5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESCCc1sc(-c2ccc(C(F)(F)P)cn2)nc1-c1n[nH]nc1C#N
InChIInChI=1S/C14H11F2N6PS/c1-2-10-12(11-9(5-17)20-22-21-11)19-13(24-10)8-4-3-7(6-18-8)14(15,16)23/h3-4,6H,2,23H2,1H3,(H,20,21,22)
InChIKeyYWAQKKSASKTFMU-UHFFFAOYSA-N
MW364.32 g/mol
LogP3.35
Rot. Bonds4

About 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile

5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 170147279) has the molecular formula C14H11F2N6PS and a molecular weight of 364.32 g/mol. Its IUPAC name is 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
PubChem CID170147279
Molecular FormulaC14H11F2N6PS
Molecular Weight364.32 g/mol
Exact Mass364.05
IUPAC Name5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESCCc1sc(-c2ccc(C(F)(F)P)cn2)nc1-c1n[nH]nc1C#N
InChIInChI=1S/C14H11F2N6PS/c1-2-10-12(11-9(5-17)20-22-21-11)19-13(24-10)8-4-3-7(6-18-8)14(15,16)23/h3-4,6H,2,23H2,1H3,(H,20,21,22)
InChIKeyYWAQKKSASKTFMU-UHFFFAOYSA-N
XLogP3.35
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (CID 170147279) is 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is CCc1sc(-c2ccc(C(F)(F)P)cn2)nc1-c1n[nH]nc1C#N.
What is the InChIKey of 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The InChIKey is YWAQKKSASKTFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N6PS/c1-2-10-12(11-9(5-17)20-22-21-11)19-13(24-10)8-4-3-7(6-18-8)14(15,16)23/h3-4,6H,2,23H2,1H3,(H,20,21,22).
What are the key properties of 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 364.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 170147279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).