3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C13H14N6OS — CID 102988910

IUPAC3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc3ccccc3nc2N)n[nH]c1=O
InChIInChI=1S/C13H14N6OS/c1-2-7-19-12(20)17-18-13(19)21-11-10(14)15-8-5-3-4-6-9(8)16-11/h3-6H,2,7H2,1H3,(H2,14,15)(H,17,20)
InChIKeyTZGVHMWEKKCHLH-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.66
Rot. Bonds4

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

3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 102988910) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID102988910
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc3ccccc3nc2N)n[nH]c1=O
InChIInChI=1S/C13H14N6OS/c1-2-7-19-12(20)17-18-13(19)21-11-10(14)15-8-5-3-4-6-9(8)16-11/h3-6H,2,7H2,1H3,(H2,14,15)(H,17,20)
InChIKeyTZGVHMWEKKCHLH-UHFFFAOYSA-N
XLogP1.66
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

3-(2-aminoquinazolin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 80883153
3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 113317092
4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 102752352
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 2576421
3-(2-amino-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882302
3-[(6-hydrazinyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 80928895
3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 82813737
3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 116798254
3-(5-aminoquinolin-6-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882303
3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 80650643
3-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 103336601
3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883949

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 102988910) is 3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2nc3ccccc3nc2N)n[nH]c1=O.
What is the InChIKey of 3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is TZGVHMWEKKCHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS/c1-2-7-19-12(20)17-18-13(19)21-11-10(14)15-8-5-3-4-6-9(8)16-11/h3-6H,2,7H2,1H3,(H2,14,15)(H,17,20).
What are the key properties of 3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 302.36 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102988910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).