[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3-thiazol-2-yl]methylcarbamic acid

C11H9BrN6O2S — CID 90389185

IUPAC[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3-thiazol-2-yl]methylcarbamic acid
SMILESNc1ncnn2c(-c3csc(CNC(=O)O)n3)cc(Br)c12
InChIInChI=1S/C11H9BrN6O2S/c12-5-1-7(18-9(5)10(13)15-4-16-18)6-3-21-8(17-6)2-14-11(19)20/h1,3-4,14H,2H2,(H,19,20)(H2,13,15,16)
InChIKeyJKWQVMDIYUUNES-UHFFFAOYSA-N
MW369.20 g/mol
LogP1.97
Rot. Bonds3

About [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3-thiazol-2-yl]methylcarbamic acid

[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3-thiazol-2-yl]methylcarbamic acid (PubChem CID 90389185) has the molecular formula C11H9BrN6O2S and a molecular weight of 369.20 g/mol. Its IUPAC name is [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3-thiazol-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3-thiazol-2-yl]methylcarbamic acid
PubChem CID90389185
Molecular FormulaC11H9BrN6O2S
Molecular Weight369.20 g/mol
Exact Mass367.97
IUPAC Name[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3-thiazol-2-yl]methylcarbamic acid
SMILESNc1ncnn2c(-c3csc(CNC(=O)O)n3)cc(Br)c12
InChIInChI=1S/C11H9BrN6O2S/c12-5-1-7(18-9(5)10(13)15-4-16-18)6-3-21-8(17-6)2-14-11(19)20/h1,3-4,14H,2H2,(H,19,20)(H2,13,15,16)
InChIKeyJKWQVMDIYUUNES-UHFFFAOYSA-N
XLogP1.97
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3-thiazol-2-yl]methylcarbamic acid?
The IUPAC name of [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3-thiazol-2-yl]methylcarbamic acid (CID 90389185) is [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3-thiazol-2-yl]methylcarbamic acid.
What is the SMILES notation for [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3-thiazol-2-yl]methylcarbamic acid?
The canonical SMILES for [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3-thiazol-2-yl]methylcarbamic acid is Nc1ncnn2c(-c3csc(CNC(=O)O)n3)cc(Br)c12.
What is the InChIKey of [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3-thiazol-2-yl]methylcarbamic acid?
The InChIKey is JKWQVMDIYUUNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN6O2S/c12-5-1-7(18-9(5)10(13)15-4-16-18)6-3-21-8(17-6)2-14-11(19)20/h1,3-4,14H,2H2,(H,19,20)(H2,13,15,16).
What are the key properties of [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3-thiazol-2-yl]methylcarbamic acid?
[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3-thiazol-2-yl]methylcarbamic acid has a molecular weight of 369.20 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3-thiazol-2-yl]methylcarbamic acid is sourced from PubChem (CID 90389185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).