2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C16H15ClN4OS — CID 152933290

IUPAC2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc(C(S)[C@@H]2CCN2)n1-c1ccccc1
InChIInChI=1S/C16H15ClN4OS/c17-11-7-9-20-13(11)16(22)21(10-4-2-1-3-5-10)15(19-20)14(23)12-6-8-18-12/h1-5,7,9,12,14,18,23H,6,8H2/t12-,14?/m0/s1
InChIKeyULJSINCUHNAXRA-NBFOIZRFSA-N
MW346.84 g/mol
LogP2.47
Rot. Bonds3

About 2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 152933290) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is 2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID152933290
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc(C(S)[C@@H]2CCN2)n1-c1ccccc1
InChIInChI=1S/C16H15ClN4OS/c17-11-7-9-20-13(11)16(22)21(10-4-2-1-3-5-10)15(19-20)14(23)12-6-8-18-12/h1-5,7,9,12,14,18,23H,6,8H2/t12-,14?/m0/s1
InChIKeyULJSINCUHNAXRA-NBFOIZRFSA-N
XLogP2.47
TPSA51.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 152933290) is 2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2c(Cl)ccn2nc(C(S)[C@@H]2CCN2)n1-c1ccccc1.
What is the InChIKey of 2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ULJSINCUHNAXRA-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c17-11-7-9-20-13(11)16(22)21(10-4-2-1-3-5-10)15(19-20)14(23)12-6-8-18-12/h1-5,7,9,12,14,18,23H,6,8H2/t12-,14?/m0/s1.
What are the key properties of 2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 346.84 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 152933290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).