2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide

C8H15N5O3S — CID 54885271

IUPAC2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
SMILESCS(=O)(=O)CCC(N)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C8H15N5O3S/c1-17(15,16)3-2-6(9)8(14)10-4-7-11-5-12-13-7/h5-6H,2-4,9H2,1H3,(H,10,14)(H,11,12,13)
InChIKeyHMYPVLUDWAARDQ-UHFFFAOYSA-N
MW261.31 g/mol
LogP-1.82
Rot. Bonds6

About 2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide

2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide (PubChem CID 54885271) has the molecular formula C8H15N5O3S and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
PubChem CID54885271
Molecular FormulaC8H15N5O3S
Molecular Weight261.31 g/mol
Exact Mass261.09
IUPAC Name2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
SMILESCS(=O)(=O)CCC(N)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C8H15N5O3S/c1-17(15,16)3-2-6(9)8(14)10-4-7-11-5-12-13-7/h5-6H,2-4,9H2,1H3,(H,10,14)(H,11,12,13)
InChIKeyHMYPVLUDWAARDQ-UHFFFAOYSA-N
XLogP-1.82
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 5-1.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The IUPAC name of 2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide (CID 54885271) is 2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide.
What is the SMILES notation for 2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The canonical SMILES for 2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide is CS(=O)(=O)CCC(N)C(=O)NCc1ncn[nH]1.
What is the InChIKey of 2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The InChIKey is HMYPVLUDWAARDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O3S/c1-17(15,16)3-2-6(9)8(14)10-4-7-11-5-12-13-7/h5-6H,2-4,9H2,1H3,(H,10,14)(H,11,12,13).
What are the key properties of 2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide has a molecular weight of 261.31 g/mol, XLogP of -1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide is sourced from PubChem (CID 54885271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).