2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone

C12H16N4OS — CID 105110681

IUPAC2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone
SMILESCc1ncsc1C(=O)Cc1ncnn1CC(C)C
InChIInChI=1S/C12H16N4OS/c1-8(2)5-16-11(13-6-15-16)4-10(17)12-9(3)14-7-18-12/h6-8H,4-5H2,1-3H3
InChIKeyDQNNCCDVOCZNAQ-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.12
Rot. Bonds5

About 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone

2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone (PubChem CID 105110681) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone
PubChem CID105110681
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone
SMILESCc1ncsc1C(=O)Cc1ncnn1CC(C)C
InChIInChI=1S/C12H16N4OS/c1-8(2)5-16-11(13-6-15-16)4-10(17)12-9(3)14-7-18-12/h6-8H,4-5H2,1-3H3
InChIKeyDQNNCCDVOCZNAQ-UHFFFAOYSA-N
XLogP2.12
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone with MolForge

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Related Compounds

1-(3-ethylthiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981759
1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114982006
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-propylthiadiazol-5-yl)ethanone
CID 105110575
1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981907
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone
CID 114981752
1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981946
1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 105110566
4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 114981841
6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116572141
3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
CID 116590520
1-(2-chlorofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 106691105
1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 106856692

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone (CID 105110681) is 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone is Cc1ncsc1C(=O)Cc1ncnn1CC(C)C.
What is the InChIKey of 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone?
The InChIKey is DQNNCCDVOCZNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-8(2)5-16-11(13-6-15-16)4-10(17)12-9(3)14-7-18-12/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone?
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone has a molecular weight of 264.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 105110681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).