N-[(1S)-1-(4-bromophenyl)ethyl]-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide

C17H17BrN4O2 — CID 169098807

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
SMILESCc1ccc2cnn(CC(=O)N[C@@H](C)c3ccc(Br)cc3)c(=O)n12
InChIInChI=1S/C17H17BrN4O2/c1-11-3-8-15-9-19-21(17(24)22(11)15)10-16(23)20-12(2)13-4-6-14(18)7-5-13/h3-9,12H,10H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyVRBRJZLTARKTCD-LBPRGKRZSA-N
MW389.25 g/mol
LogP2.44
Rot. Bonds4

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide (PubChem CID 169098807) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
PubChem CID169098807
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
SMILESCc1ccc2cnn(CC(=O)N[C@@H](C)c3ccc(Br)cc3)c(=O)n12
InChIInChI=1S/C17H17BrN4O2/c1-11-3-8-15-9-19-21(17(24)22(11)15)10-16(23)20-12(2)13-4-6-14(18)7-5-13/h3-9,12H,10H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyVRBRJZLTARKTCD-LBPRGKRZSA-N
XLogP2.44
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide (CID 169098807) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide is Cc1ccc2cnn(CC(=O)N[C@@H](C)c3ccc(Br)cc3)c(=O)n12.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The InChIKey is VRBRJZLTARKTCD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17BrN4O2/c1-11-3-8-15-9-19-21(17(24)22(11)15)10-16(23)20-12(2)13-4-6-14(18)7-5-13/h3-9,12H,10H2,1-2H3,(H,20,23)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide has a molecular weight of 389.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide is sourced from PubChem (CID 169098807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).