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

C9H17N5O3S — CID 54896144

IUPAC2-amino-4-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCn1cnnc1CNC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C9H17N5O3S/c1-14-6-12-13-8(14)5-11-9(15)7(10)3-4-18(2,16)17/h6-7H,3-5,10H2,1-2H3,(H,11,15)
InChIKeyZVFZRCLYYKSAER-UHFFFAOYSA-N
MW275.33 g/mol
LogP-1.81
Rot. Bonds6

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

2-amino-4-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide (PubChem CID 54896144) has the molecular formula C9H17N5O3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
PubChem CID54896144
Molecular FormulaC9H17N5O3S
Molecular Weight275.33 g/mol
Exact Mass275.11
IUPAC Name2-amino-4-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCn1cnnc1CNC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C9H17N5O3S/c1-14-6-12-13-8(14)5-11-9(15)7(10)3-4-18(2,16)17/h6-7H,3-5,10H2,1-2H3,(H,11,15)
InChIKeyZVFZRCLYYKSAER-UHFFFAOYSA-N
XLogP-1.81
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide
CID 86790034
3-(methylthio)-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 91790249
2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7252773
2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7252775
2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7252777
2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7252779
(2S)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 9373228
(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 9373229
(2S)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 9373230
2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide
CID 24604241
2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 25961621
2-(3-cyano-1,2,4-triazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 25961622

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The IUPAC name of 2-amino-4-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide (CID 54896144) is 2-amino-4-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide.
What is the SMILES notation for 2-amino-4-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The canonical SMILES for 2-amino-4-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide is Cn1cnnc1CNC(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of 2-amino-4-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The InChIKey is ZVFZRCLYYKSAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O3S/c1-14-6-12-13-8(14)5-11-9(15)7(10)3-4-18(2,16)17/h6-7H,3-5,10H2,1-2H3,(H,11,15).
What are the key properties of 2-amino-4-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
2-amino-4-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide has a molecular weight of 275.33 g/mol, XLogP of -1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide is sourced from PubChem (CID 54896144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).