2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide

C13H23N5OS — CID 38668329

IUPAC2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nnc(N)n1C1CC1)C(C)C
InChIInChI=1S/C13H23N5OS/c1-8(2)17(9(3)4)11(19)7-20-13-16-15-12(14)18(13)10-5-6-10/h8-10H,5-7H2,1-4H3,(H2,14,15)
InChIKeyOPTKFYMDOZHLKY-UHFFFAOYSA-N
MW297.43 g/mol
LogP1.93
Rot. Bonds6

About 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide

2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide (PubChem CID 38668329) has the molecular formula C13H23N5OS and a molecular weight of 297.43 g/mol. Its IUPAC name is 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
PubChem CID38668329
Molecular FormulaC13H23N5OS
Molecular Weight297.43 g/mol
Exact Mass297.16
IUPAC Name2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nnc(N)n1C1CC1)C(C)C
InChIInChI=1S/C13H23N5OS/c1-8(2)17(9(3)4)11(19)7-20-13-16-15-12(14)18(13)10-5-6-10/h8-10H,5-7H2,1-4H3,(H2,14,15)
InChIKeyOPTKFYMDOZHLKY-UHFFFAOYSA-N
XLogP1.93
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide (CID 38668329) is 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CSc1nnc(N)n1C1CC1)C(C)C.
What is the InChIKey of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is OPTKFYMDOZHLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5OS/c1-8(2)17(9(3)4)11(19)7-20-13-16-15-12(14)18(13)10-5-6-10/h8-10H,5-7H2,1-4H3,(H2,14,15).
What are the key properties of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide?
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 297.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 38668329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).