6-(1-aminopropyl)-3-(3-bromothiophen-2-yl)-4H-1,2,4-triazin-5-one

C10H11BrN4OS — CID 135788005

IUPAC6-(1-aminopropyl)-3-(3-bromothiophen-2-yl)-4H-1,2,4-triazin-5-one
SMILESCCC(N)c1nnc(-c2sccc2Br)[nH]c1=O
InChIInChI=1S/C10H11BrN4OS/c1-2-6(12)7-10(16)13-9(15-14-7)8-5(11)3-4-17-8/h3-4,6H,2,12H2,1H3,(H,13,15,16)
InChIKeyRNBIYFCMPHLDHM-UHFFFAOYSA-N
MW315.20 g/mol
LogP2.07
Rot. Bonds3

About 6-(1-aminopropyl)-3-(3-bromothiophen-2-yl)-4H-1,2,4-triazin-5-one

6-(1-aminopropyl)-3-(3-bromothiophen-2-yl)-4H-1,2,4-triazin-5-one (PubChem CID 135788005) has the molecular formula C10H11BrN4OS and a molecular weight of 315.20 g/mol. Its IUPAC name is 6-(1-aminopropyl)-3-(3-bromothiophen-2-yl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(1-aminopropyl)-3-(3-bromothiophen-2-yl)-4H-1,2,4-triazin-5-one
PubChem CID135788005
Molecular FormulaC10H11BrN4OS
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name6-(1-aminopropyl)-3-(3-bromothiophen-2-yl)-4H-1,2,4-triazin-5-one
SMILESCCC(N)c1nnc(-c2sccc2Br)[nH]c1=O
InChIInChI=1S/C10H11BrN4OS/c1-2-6(12)7-10(16)13-9(15-14-7)8-5(11)3-4-17-8/h3-4,6H,2,12H2,1H3,(H,13,15,16)
InChIKeyRNBIYFCMPHLDHM-UHFFFAOYSA-N
XLogP2.07
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-aminopropyl)-3-(3-bromothiophen-2-yl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(1-aminopropyl)-3-(3-bromothiophen-2-yl)-4H-1,2,4-triazin-5-one (CID 135788005) is 6-(1-aminopropyl)-3-(3-bromothiophen-2-yl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(1-aminopropyl)-3-(3-bromothiophen-2-yl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(1-aminopropyl)-3-(3-bromothiophen-2-yl)-4H-1,2,4-triazin-5-one is CCC(N)c1nnc(-c2sccc2Br)[nH]c1=O.
What is the InChIKey of 6-(1-aminopropyl)-3-(3-bromothiophen-2-yl)-4H-1,2,4-triazin-5-one?
The InChIKey is RNBIYFCMPHLDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4OS/c1-2-6(12)7-10(16)13-9(15-14-7)8-5(11)3-4-17-8/h3-4,6H,2,12H2,1H3,(H,13,15,16).
What are the key properties of 6-(1-aminopropyl)-3-(3-bromothiophen-2-yl)-4H-1,2,4-triazin-5-one?
6-(1-aminopropyl)-3-(3-bromothiophen-2-yl)-4H-1,2,4-triazin-5-one has a molecular weight of 315.20 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminopropyl)-3-(3-bromothiophen-2-yl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135788005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).