2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide

C10H19N5O3S2 — CID 60981970

IUPAC2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C10H19N5O3S2/c1-3-20(17,18)15-8(4-5-19-2)10(16)11-6-9-12-7-13-14-9/h7-8,15H,3-6H2,1-2H3,(H,11,16)(H,12,13,14)
InChIKeyWCTCZCDJYVQGMG-UHFFFAOYSA-N
MW321.43 g/mol
LogP-0.52
Rot. Bonds9

About 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide

2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide (PubChem CID 60981970) has the molecular formula C10H19N5O3S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide.

Molecular Properties

Compound Name2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
PubChem CID60981970
Molecular FormulaC10H19N5O3S2
Molecular Weight321.43 g/mol
Exact Mass321.09
IUPAC Name2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C10H19N5O3S2/c1-3-20(17,18)15-8(4-5-19-2)10(16)11-6-9-12-7-13-14-9/h7-8,15H,3-6H2,1-2H3,(H,11,16)(H,12,13,14)
InChIKeyWCTCZCDJYVQGMG-UHFFFAOYSA-N
XLogP-0.52
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The IUPAC name of 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide (CID 60981970) is 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide.
What is the SMILES notation for 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The canonical SMILES for 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide is CCS(=O)(=O)NC(CCSC)C(=O)NCc1ncn[nH]1.
What is the InChIKey of 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The InChIKey is WCTCZCDJYVQGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O3S2/c1-3-20(17,18)15-8(4-5-19-2)10(16)11-6-9-12-7-13-14-9/h7-8,15H,3-6H2,1-2H3,(H,11,16)(H,12,13,14).
What are the key properties of 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide has a molecular weight of 321.43 g/mol, XLogP of -0.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide is sourced from PubChem (CID 60981970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).