2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

C20H23ClN8OS2 — CID 161011337

IUPAC2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESCc1nc(N)nc(N2C[C@H](C)[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1.S.S
InChIInChI=1S/C20H19ClN8O.2H2S/c1-11-10-27(20-24-12(2)23-19(22)25-20)15(11)17-26-28-9-8-14(21)16(28)18(30)29(17)13-6-4-3-5-7-13;;/h3-9,11,15H,10H2,1-2H3,(H2,22,23,24,25);2*1H2/t11-,15-;;/m0../s1
InChIKeyTXDRUGGPMOMFHF-TYKVKQJJSA-N
MW491.05 g/mol
LogP2.64
Rot. Bonds3

About 2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (PubChem CID 161011337) has the molecular formula C20H23ClN8OS2 and a molecular weight of 491.05 g/mol. Its IUPAC name is 2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.

Molecular Properties

Compound Name2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
PubChem CID161011337
Molecular FormulaC20H23ClN8OS2
Molecular Weight491.05 g/mol
Exact Mass490.11
IUPAC Name2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESCc1nc(N)nc(N2C[C@H](C)[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1.S.S
InChIInChI=1S/C20H19ClN8O.2H2S/c1-11-10-27(20-24-12(2)23-19(22)25-20)15(11)17-26-28-9-8-14(21)16(28)18(30)29(17)13-6-4-3-5-7-13;;/h3-9,11,15H,10H2,1-2H3,(H2,22,23,24,25);2*1H2/t11-,15-;;/m0../s1
InChIKeyTXDRUGGPMOMFHF-TYKVKQJJSA-N
XLogP2.64
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.05
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The IUPAC name of 2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (CID 161011337) is 2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.
What is the SMILES notation for 2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The canonical SMILES for 2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is Cc1nc(N)nc(N2C[C@H](C)[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1.S.S.
What is the InChIKey of 2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The InChIKey is TXDRUGGPMOMFHF-TYKVKQJJSA-N. The full InChI is InChI=1S/C20H19ClN8O.2H2S/c1-11-10-27(20-24-12(2)23-19(22)25-20)15(11)17-26-28-9-8-14(21)16(28)18(30)29(17)13-6-4-3-5-7-13;;/h3-9,11,15H,10H2,1-2H3,(H2,22,23,24,25);2*1H2/t11-,15-;;/m0../s1.
What are the key properties of 2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane has a molecular weight of 491.05 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is sourced from PubChem (CID 161011337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).