2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide

C10H19N5O3S — CID 64519408

IUPAC2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCc1nc(CN(C)C(=O)C(N)CCS(C)(=O)=O)n[nH]1
InChIInChI=1S/C10H19N5O3S/c1-7-12-9(14-13-7)6-15(2)10(16)8(11)4-5-19(3,17)18/h8H,4-6,11H2,1-3H3,(H,12,13,14)
InChIKeyCANLNSUIOJJOGY-UHFFFAOYSA-N
MW289.36 g/mol
LogP-1.17
Rot. Bonds6

About 2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide

2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide (PubChem CID 64519408) has the molecular formula C10H19N5O3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide.

Molecular Properties

Compound Name2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide
PubChem CID64519408
Molecular FormulaC10H19N5O3S
Molecular Weight289.36 g/mol
Exact Mass289.12
IUPAC Name2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCc1nc(CN(C)C(=O)C(N)CCS(C)(=O)=O)n[nH]1
InChIInChI=1S/C10H19N5O3S/c1-7-12-9(14-13-7)6-15(2)10(16)8(11)4-5-19(3,17)18/h8H,4-6,11H2,1-3H3,(H,12,13,14)
InChIKeyCANLNSUIOJJOGY-UHFFFAOYSA-N
XLogP-1.17
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide?
The IUPAC name of 2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide (CID 64519408) is 2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide.
What is the SMILES notation for 2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide?
The canonical SMILES for 2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide is Cc1nc(CN(C)C(=O)C(N)CCS(C)(=O)=O)n[nH]1.
What is the InChIKey of 2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide?
The InChIKey is CANLNSUIOJJOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O3S/c1-7-12-9(14-13-7)6-15(2)10(16)8(11)4-5-19(3,17)18/h8H,4-6,11H2,1-3H3,(H,12,13,14).
What are the key properties of 2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide?
2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide has a molecular weight of 289.36 g/mol, XLogP of -1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide is sourced from PubChem (CID 64519408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).