2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

C19H17ClN10OS — CID 159121552

IUPAC2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESNc1nc(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n2ncnc2n1.S
InChIInChI=1S/C19H15ClN10O.H2S/c20-12-6-9-28-14(12)16(31)29(11-4-2-1-3-5-11)15(26-28)13-7-8-27(13)19-25-17(21)24-18-22-10-23-30(18)19;/h1-6,9-10,13H,7-8H2,(H2,21,22,23,24);1H2/t13-;/m0./s1
InChIKeyKFTGSOWNVLMOSJ-ZOWNYOTGSA-N
MW468.93 g/mol
LogP1.62
Rot. Bonds3

About 2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (PubChem CID 159121552) has the molecular formula C19H17ClN10OS and a molecular weight of 468.93 g/mol. Its IUPAC name is 2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.

Molecular Properties

Compound Name2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
PubChem CID159121552
Molecular FormulaC19H17ClN10OS
Molecular Weight468.93 g/mol
Exact Mass468.10
IUPAC Name2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESNc1nc(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n2ncnc2n1.S
InChIInChI=1S/C19H15ClN10O.H2S/c20-12-6-9-28-14(12)16(31)29(11-4-2-1-3-5-11)15(26-28)13-7-8-27(13)19-25-17(21)24-18-22-10-23-30(18)19;/h1-6,9-10,13H,7-8H2,(H2,21,22,23,24);1H2/t13-;/m0./s1
InChIKeyKFTGSOWNVLMOSJ-ZOWNYOTGSA-N
XLogP1.62
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.93
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane with MolForge

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Related Compounds

2-[(2S)-1-(2-amino-5-chloropyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 162159225
2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445921
2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 159775813
2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile
CID 90064372
2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118446074
2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051650
2-[(2S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 122462307
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane
CID 162000909
5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 159839590
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
CID 159317819
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73051810
5-chloro-2-[(2S)-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051817

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The IUPAC name of 2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (CID 159121552) is 2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.
What is the SMILES notation for 2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The canonical SMILES for 2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is Nc1nc(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n2ncnc2n1.S.
What is the InChIKey of 2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The InChIKey is KFTGSOWNVLMOSJ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H15ClN10O.H2S/c20-12-6-9-28-14(12)16(31)29(11-4-2-1-3-5-11)15(26-28)13-7-8-27(13)19-25-17(21)24-18-22-10-23-30(18)19;/h1-6,9-10,13H,7-8H2,(H2,21,22,23,24);1H2/t13-;/m0./s1.
What are the key properties of 2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane has a molecular weight of 468.93 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is sourced from PubChem (CID 159121552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).