2-acetamido-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)butanamide

C9H15N5O4S — CID 4255992

IUPAC2-acetamido-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C9H15N5O4S/c1-6(15)12-7(3-4-19(2,17)18)8(16)13-9-10-5-11-14-9/h5,7H,3-4H2,1-2H3,(H,12,15)(H2,10,11,13,14,16)
InChIKeyBCJQFVBTGAXGKD-UHFFFAOYSA-N
MW289.32 g/mol
LogP-1.32
Rot. Bonds6

About 2-acetamido-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)butanamide

2-acetamido-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)butanamide (PubChem CID 4255992) has the molecular formula C9H15N5O4S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-acetamido-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)butanamide.

Molecular Properties

Compound Name2-acetamido-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)butanamide
PubChem CID4255992
Molecular FormulaC9H15N5O4S
Molecular Weight289.32 g/mol
Exact Mass289.08
IUPAC Name2-acetamido-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C9H15N5O4S/c1-6(15)12-7(3-4-19(2,17)18)8(16)13-9-10-5-11-14-9/h5,7H,3-4H2,1-2H3,(H,12,15)(H2,10,11,13,14,16)
InChIKeyBCJQFVBTGAXGKD-UHFFFAOYSA-N
XLogP-1.32
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The IUPAC name of 2-acetamido-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)butanamide (CID 4255992) is 2-acetamido-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)butanamide.
What is the SMILES notation for 2-acetamido-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The canonical SMILES for 2-acetamido-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)butanamide is CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ncn[nH]1.
What is the InChIKey of 2-acetamido-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The InChIKey is BCJQFVBTGAXGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4S/c1-6(15)12-7(3-4-19(2,17)18)8(16)13-9-10-5-11-14-9/h5,7H,3-4H2,1-2H3,(H,12,15)(H2,10,11,13,14,16).
What are the key properties of 2-acetamido-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
2-acetamido-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)butanamide has a molecular weight of 289.32 g/mol, XLogP of -1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)butanamide is sourced from PubChem (CID 4255992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).