3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

C7H12N4O3S — CID 60982084

IUPAC3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESCS(=O)(=O)CCC(=O)NCc1ncn[nH]1
InChIInChI=1S/C7H12N4O3S/c1-15(13,14)3-2-7(12)8-4-6-9-5-10-11-6/h5H,2-4H2,1H3,(H,8,12)(H,9,10,11)
InChIKeyWRMHPAAVDUEJJL-UHFFFAOYSA-N
MW232.26 g/mol
LogP-1.14
Rot. Bonds5

About 3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (PubChem CID 60982084) has the molecular formula C7H12N4O3S and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
PubChem CID60982084
Molecular FormulaC7H12N4O3S
Molecular Weight232.26 g/mol
Exact Mass232.06
IUPAC Name3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESCS(=O)(=O)CCC(=O)NCc1ncn[nH]1
InChIInChI=1S/C7H12N4O3S/c1-15(13,14)3-2-7(12)8-4-6-9-5-10-11-6/h5H,2-4H2,1H3,(H,8,12)(H,9,10,11)
InChIKeyWRMHPAAVDUEJJL-UHFFFAOYSA-N
XLogP-1.14
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]-3-sulfanylpropanamide
CID 177681558
N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60981847
N-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide
CID 90455563
2-amino-4-methylsulfonyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 43706329
2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54883538
2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 54884624
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885144
3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 54885192
2-(propylsulfonylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 54885238
2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 54885271
2-amino-4-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 54896144
2-amino-4-methylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 55202870

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The IUPAC name of 3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (CID 60982084) is 3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.
What is the SMILES notation for 3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The canonical SMILES for 3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is CS(=O)(=O)CCC(=O)NCc1ncn[nH]1.
What is the InChIKey of 3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The InChIKey is WRMHPAAVDUEJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O3S/c1-15(13,14)3-2-7(12)8-4-6-9-5-10-11-6/h5H,2-4H2,1H3,(H,8,12)(H,9,10,11).
What are the key properties of 3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide has a molecular weight of 232.26 g/mol, XLogP of -1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is sourced from PubChem (CID 60982084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).