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

C9H17N5O3S2 — CID 55152601

IUPAC2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C9H17N5O3S2/c1-3-19(16,17)14-7(4-5-18-2)8(15)12-9-10-6-11-13-9/h6-7,14H,3-5H2,1-2H3,(H2,10,11,12,13,15)
InChIKeyNGTLIBFFRNEQPF-UHFFFAOYSA-N
MW307.40 g/mol
LogP-0.20
Rot. Bonds8

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

2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide (PubChem CID 55152601) has the molecular formula C9H17N5O3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide.

Molecular Properties

Compound Name2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide
PubChem CID55152601
Molecular FormulaC9H17N5O3S2
Molecular Weight307.40 g/mol
Exact Mass307.08
IUPAC Name2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C9H17N5O3S2/c1-3-19(16,17)14-7(4-5-18-2)8(15)12-9-10-6-11-13-9/h6-7,14H,3-5H2,1-2H3,(H2,10,11,12,13,15)
InChIKeyNGTLIBFFRNEQPF-UHFFFAOYSA-N
XLogP-0.20
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 5-0.20
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-yl)butanamide?
The IUPAC name of 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide (CID 55152601) is 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide.
What is the SMILES notation for 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The canonical SMILES for 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide is CCS(=O)(=O)NC(CCSC)C(=O)Nc1ncn[nH]1.
What is the InChIKey of 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The InChIKey is NGTLIBFFRNEQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O3S2/c1-3-19(16,17)14-7(4-5-18-2)8(15)12-9-10-6-11-13-9/h6-7,14H,3-5H2,1-2H3,(H2,10,11,12,13,15).
What are the key properties of 2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide has a molecular weight of 307.40 g/mol, XLogP of -0.20, 8 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-yl)butanamide is sourced from PubChem (CID 55152601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).