2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide

C12H18N6OS — CID 122564351

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide
SMILESCc1nc(SCC(=O)NCc2nccn2C(C)C)n[nH]1
InChIInChI=1S/C12H18N6OS/c1-8(2)18-5-4-13-10(18)6-14-11(19)7-20-12-15-9(3)16-17-12/h4-5,8H,6-7H2,1-3H3,(H,14,19)(H,15,16,17)
InChIKeyDDTXKWUMFBQNJV-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.30
Rot. Bonds6

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide (PubChem CID 122564351) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide
PubChem CID122564351
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide
SMILESCc1nc(SCC(=O)NCc2nccn2C(C)C)n[nH]1
InChIInChI=1S/C12H18N6OS/c1-8(2)18-5-4-13-10(18)6-14-11(19)7-20-12-15-9(3)16-17-12/h4-5,8H,6-7H2,1-3H3,(H,14,19)(H,15,16,17)
InChIKeyDDTXKWUMFBQNJV-UHFFFAOYSA-N
XLogP1.30
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide
CID 136662014
2-(2-methoxyethoxy)-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide
CID 91790838
N-[(3-ethylthiophen-2-yl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 71856442
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 131928986
N-[(3-imidazol-1-ylphenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 71984187
N-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 967637
2-[(1S)-2,2-difluorocyclopropyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide
CID 125438130
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide
CID 35814934
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46692649
(2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol
CID 75501743
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42092226
N-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18140067

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide (CID 122564351) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide is Cc1nc(SCC(=O)NCc2nccn2C(C)C)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide?
The InChIKey is DDTXKWUMFBQNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-8(2)18-5-4-13-10(18)6-14-11(19)7-20-12-15-9(3)16-17-12/h4-5,8H,6-7H2,1-3H3,(H,14,19)(H,15,16,17).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide has a molecular weight of 294.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-propan-2-ylimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 122564351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).