2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane

C19H21ClF4N6O4S — CID 165005156

IUPAC2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3cn(C)nc3Cl)cc2F)c1=O.S
InChIInChI=1S/C19H19ClF4N6O4.H2S/c1-4-29-14(8-31)26-30(18(29)33)16-12(21)6-11(17(25-16)34-9(2)19(22,23)24)13(32)5-10-7-28(3)27-15(10)20;/h6-7,9,31H,4-5,8H2,1-3H3;1H2/t9-;/m0./s1
InChIKeyIVQQMFIYYNRZMU-FVGYRXGTSA-N
MW540.93 g/mol
LogP2.34
Rot. Bonds8

About 2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane

2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane (PubChem CID 165005156) has the molecular formula C19H21ClF4N6O4S and a molecular weight of 540.93 g/mol. Its IUPAC name is 2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane.

Molecular Properties

Compound Name2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane
PubChem CID165005156
Molecular FormulaC19H21ClF4N6O4S
Molecular Weight540.93 g/mol
Exact Mass540.10
IUPAC Name2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3cn(C)nc3Cl)cc2F)c1=O.S
InChIInChI=1S/C19H19ClF4N6O4.H2S/c1-4-29-14(8-31)26-30(18(29)33)16-12(21)6-11(17(25-16)34-9(2)19(22,23)24)13(32)5-10-7-28(3)27-15(10)20;/h6-7,9,31H,4-5,8H2,1-3H3;1H2/t9-;/m0./s1
InChIKeyIVQQMFIYYNRZMU-FVGYRXGTSA-N
XLogP2.34
TPSA117.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.93
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane?
The IUPAC name of 2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane (CID 165005156) is 2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane.
What is the SMILES notation for 2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane?
The canonical SMILES for 2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane is CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3cn(C)nc3Cl)cc2F)c1=O.S.
What is the InChIKey of 2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane?
The InChIKey is IVQQMFIYYNRZMU-FVGYRXGTSA-N. The full InChI is InChI=1S/C19H19ClF4N6O4.H2S/c1-4-29-14(8-31)26-30(18(29)33)16-12(21)6-11(17(25-16)34-9(2)19(22,23)24)13(32)5-10-7-28(3)27-15(10)20;/h6-7,9,31H,4-5,8H2,1-3H3;1H2/t9-;/m0./s1.
What are the key properties of 2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane?
2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane has a molecular weight of 540.93 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane is sourced from PubChem (CID 165005156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).