2-[3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide

C12H15N5OS2 — CID 75433554

IUPAC2-[3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide
SMILESCc1nnc(SCc2csc(C3CC3)n2)n1CC(N)=O
InChIInChI=1S/C12H15N5OS2/c1-7-15-16-12(17(7)4-10(13)18)20-6-9-5-19-11(14-9)8-2-3-8/h5,8H,2-4,6H2,1H3,(H2,13,18)
InChIKeyDEORGRAEPMVESX-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.70
Rot. Bonds6

About 2-[3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide

2-[3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide (PubChem CID 75433554) has the molecular formula C12H15N5OS2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-[3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide
PubChem CID75433554
Molecular FormulaC12H15N5OS2
Molecular Weight309.42 g/mol
Exact Mass309.07
IUPAC Name2-[3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide
SMILESCc1nnc(SCc2csc(C3CC3)n2)n1CC(N)=O
InChIInChI=1S/C12H15N5OS2/c1-7-15-16-12(17(7)4-10(13)18)20-6-9-5-19-11(14-9)8-2-3-8/h5,8H,2-4,6H2,1H3,(H2,13,18)
InChIKeyDEORGRAEPMVESX-UHFFFAOYSA-N
XLogP1.70
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide (CID 75433554) is 2-[3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide is Cc1nnc(SCc2csc(C3CC3)n2)n1CC(N)=O.
What is the InChIKey of 2-[3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide?
The InChIKey is DEORGRAEPMVESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS2/c1-7-15-16-12(17(7)4-10(13)18)20-6-9-5-19-11(14-9)8-2-3-8/h5,8H,2-4,6H2,1H3,(H2,13,18).
What are the key properties of 2-[3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide?
2-[3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide has a molecular weight of 309.42 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 75433554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).