1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one

C11H11N3OS — CID 121219732

IUPAC1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one
SMILESCCCC(=O)c1cnnc(-c2cccs2)n1
InChIInChI=1S/C11H11N3OS/c1-2-4-9(15)8-7-12-14-11(13-8)10-5-3-6-16-10/h3,5-7H,2,4H2,1H3
InChIKeySDWDSBITARKJMA-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.58
Rot. Bonds4

About 1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one

1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one (PubChem CID 121219732) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one
PubChem CID121219732
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one
SMILESCCCC(=O)c1cnnc(-c2cccs2)n1
InChIInChI=1S/C11H11N3OS/c1-2-4-9(15)8-7-12-14-11(13-8)10-5-3-6-16-10/h3,5-7H,2,4H2,1H3
InChIKeySDWDSBITARKJMA-UHFFFAOYSA-N
XLogP2.58
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxy-2-thiophen-2-yl-1,3-thiazol-5-yl)butan-1-one
CID 118609248
6-(ethylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 82169824
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 110323159
6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 116862441
2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
CID 6417104
6-(methylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 82169719
4,6-dimethyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 62744538
5-thiophen-2-yl-3-[6-[6-(5-thiophen-2-yl-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine
CID 15440910
1-[5-(2-oxopropyl)-4-thiophen-2-yl-1,3-thiazol-2-yl]pentan-2-one
CID 157434059
N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]butanamide
CID 90563659
2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62733596
1-(4-methyl-2-thiophen-2-ylpyrimidin-5-yl)ethanone
CID 15314346

Frequently Asked Questions

What is the IUPAC name of 1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one?
The IUPAC name of 1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one (CID 121219732) is 1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one.
What is the SMILES notation for 1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one?
The canonical SMILES for 1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one is CCCC(=O)c1cnnc(-c2cccs2)n1.
What is the InChIKey of 1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one?
The InChIKey is SDWDSBITARKJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-2-4-9(15)8-7-12-14-11(13-8)10-5-3-6-16-10/h3,5-7H,2,4H2,1H3.
What are the key properties of 1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one?
1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one has a molecular weight of 233.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one is sourced from PubChem (CID 121219732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).