3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C9H11BrN6OS — CID 116798254

IUPAC3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(N)cc(Br)n2)n[nH]c1=O
InChIInChI=1S/C9H11BrN6OS/c1-2-3-16-8(17)14-15-9(16)18-7-12-5(10)4-6(11)13-7/h4H,2-3H2,1H3,(H,14,17)(H2,11,12,13)
InChIKeyOAOVNWLJOWHURZ-UHFFFAOYSA-N
MW331.20 g/mol
LogP1.27
Rot. Bonds4

About 3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 116798254) has the molecular formula C9H11BrN6OS and a molecular weight of 331.20 g/mol. Its IUPAC name is 3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID116798254
Molecular FormulaC9H11BrN6OS
Molecular Weight331.20 g/mol
Exact Mass329.99
IUPAC Name3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(N)cc(Br)n2)n[nH]c1=O
InChIInChI=1S/C9H11BrN6OS/c1-2-3-16-8(17)14-15-9(16)18-7-12-5(10)4-6(11)13-7/h4H,2-3H2,1H3,(H,14,17)(H2,11,12,13)
InChIKeyOAOVNWLJOWHURZ-UHFFFAOYSA-N
XLogP1.27
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 80882926
3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 114047902
2-bromo-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 114061047
3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 113317092
3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 102988910
4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 102752352
3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 80891780
3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 116798257
3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63819692
3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 102818492
3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62884760
2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 115500081

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 116798254) is 3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2nc(N)cc(Br)n2)n[nH]c1=O.
What is the InChIKey of 3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is OAOVNWLJOWHURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN6OS/c1-2-3-16-8(17)14-15-9(16)18-7-12-5(10)4-6(11)13-7/h4H,2-3H2,1H3,(H,14,17)(H2,11,12,13).
What are the key properties of 3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 331.20 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 116798254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).