1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone

C8H8N4OS — CID 131008296

IUPAC1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(Cn2cncn2)n1
InChIInChI=1S/C8H8N4OS/c1-6(13)7-3-14-8(11-7)2-12-5-9-4-10-12/h3-5H,2H2,1H3
InChIKeyYGPKWWWTMNGGMJ-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.99
Rot. Bonds3

About 1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone

1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 131008296) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is 1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone
PubChem CID131008296
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(Cn2cncn2)n1
InChIInChI=1S/C8H8N4OS/c1-6(13)7-3-14-8(11-7)2-12-5-9-4-10-12/h3-5H,2H2,1H3
InChIKeyYGPKWWWTMNGGMJ-UHFFFAOYSA-N
XLogP0.99
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378898
2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid
CID 45494701
1-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]ethanone
CID 64544411
1-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]ethanone
CID 82515560
3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
CID 63640369
1-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 2744803
2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 66376479
N-[1-[(4-acetyl-1,3-thiazol-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-phenyl-1,3-oxazole-4-carboxamide
CID 66928309
5-acetyl-4-hydroxy-3-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid
CID 56961792
1-(2-amino-1,3-thiazol-4-yl)ethanone
CID 3111964
(2S)-2-methyl-N-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 125173086
1-(2-imidazol-1-yl-1,3-thiazol-4-yl)ethanone
CID 58654376

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone (CID 131008296) is 1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone is CC(=O)c1csc(Cn2cncn2)n1.
What is the InChIKey of 1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is YGPKWWWTMNGGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c1-6(13)7-3-14-8(11-7)2-12-5-9-4-10-12/h3-5H,2H2,1H3.
What are the key properties of 1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone?
1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 208.25 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 131008296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).