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

C11H21N5OS — CID 17496774

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
SMILESCC(Sc1n[nH]c(N)n1)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C11H21N5OS/c1-6(2)16(7(3)4)9(17)8(5)18-11-13-10(12)14-15-11/h6-8H,1-5H3,(H3,12,13,14,15)
InChIKeyYLMMFHYQNHMDBF-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.51
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide (PubChem CID 17496774) has the molecular formula C11H21N5OS and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
PubChem CID17496774
Molecular FormulaC11H21N5OS
Molecular Weight271.39 g/mol
Exact Mass271.15
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
SMILESCC(Sc1n[nH]c(N)n1)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C11H21N5OS/c1-6(2)16(7(3)4)9(17)8(5)18-11-13-10(12)14-15-11/h6-8H,1-5H3,(H3,12,13,14,15)
InChIKeyYLMMFHYQNHMDBF-UHFFFAOYSA-N
XLogP1.51
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide (CID 17496774) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide is CC(Sc1n[nH]c(N)n1)C(=O)N(C(C)C)C(C)C.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide?
The InChIKey is YLMMFHYQNHMDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5OS/c1-6(2)16(7(3)4)9(17)8(5)18-11-13-10(12)14-15-11/h6-8H,1-5H3,(H3,12,13,14,15).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide has a molecular weight of 271.39 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 17496774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).