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

C9H15N5O2S — CID 3903717

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CSc1nncn1C
InChIInChI=1S/C9H15N5O2S/c1-6(2)11-8(16)12-7(15)4-17-9-13-10-5-14(9)3/h5-6H,4H2,1-3H3,(H2,11,12,15,16)
InChIKeyPUBBPUUASWVORH-UHFFFAOYSA-N
MW257.32 g/mol
LogP0.14
Rot. Bonds4

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 3903717) has the molecular formula C9H15N5O2S and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID3903717
Molecular FormulaC9H15N5O2S
Molecular Weight257.32 g/mol
Exact Mass257.09
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CSc1nncn1C
InChIInChI=1S/C9H15N5O2S/c1-6(2)11-8(16)12-7(15)4-17-9-13-10-5-14(9)3/h5-6H,4H2,1-3H3,(H2,11,12,15,16)
InChIKeyPUBBPUUASWVORH-UHFFFAOYSA-N
XLogP0.14
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2374457
N-cyclopentyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6464817
N-(cyclopentylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2515057
N-carbamoyl-3-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 16264678
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8236257
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8292561
2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8957872
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 41594101
N-(ethylcarbamoyl)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 49582053
N-(ethylcarbamoyl)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 49582068
(2R)-N-(ethylcarbamoyl)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 94413428
(2S)-N-(ethylcarbamoyl)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 94413429

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide (CID 3903717) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide is CC(C)NC(=O)NC(=O)CSc1nncn1C.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is PUBBPUUASWVORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S/c1-6(2)11-8(16)12-7(15)4-17-9-13-10-5-14(9)3/h5-6H,4H2,1-3H3,(H2,11,12,15,16).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 257.32 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 3903717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).