4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide

C22H17ClN6OS — CID 138715674

IUPAC4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide
SMILESCn1cc(-c2cc3c(-c4ccc(NS(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1
InChIInChI=1S/C22H17ClN6OS/c1-28-12-17(11-25-28)16-10-21-22(24-14-26-29(21)13-16)15-2-6-19(7-3-15)27-31(30)20-8-4-18(23)5-9-20/h2-14,27H,1H3
InChIKeyLZJXBUBJPHUPQQ-UHFFFAOYSA-N
MW448.94 g/mol
LogP4.58
Rot. Bonds5

About 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide

4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide (PubChem CID 138715674) has the molecular formula C22H17ClN6OS and a molecular weight of 448.94 g/mol. Its IUPAC name is 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide.

Molecular Properties

Compound Name4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide
PubChem CID138715674
Molecular FormulaC22H17ClN6OS
Molecular Weight448.94 g/mol
Exact Mass448.09
IUPAC Name4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide
SMILESCn1cc(-c2cc3c(-c4ccc(NS(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1
InChIInChI=1S/C22H17ClN6OS/c1-28-12-17(11-25-28)16-10-21-22(24-14-26-29(21)13-16)15-2-6-19(7-3-15)27-31(30)20-8-4-18(23)5-9-20/h2-14,27H,1H3
InChIKeyLZJXBUBJPHUPQQ-UHFFFAOYSA-N
XLogP4.58
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.94
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide?
The IUPAC name of 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide (CID 138715674) is 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide.
What is the SMILES notation for 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide?
The canonical SMILES for 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide is Cn1cc(-c2cc3c(-c4ccc(NS(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.
What is the InChIKey of 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide?
The InChIKey is LZJXBUBJPHUPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6OS/c1-28-12-17(11-25-28)16-10-21-22(24-14-26-29(21)13-16)15-2-6-19(7-3-15)27-31(30)20-8-4-18(23)5-9-20/h2-14,27H,1H3.
What are the key properties of 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide?
4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide has a molecular weight of 448.94 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide is sourced from PubChem (CID 138715674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).