3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

C8H14N4O3S — CID 64548213

IUPAC3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCS(=O)(=O)CCC(=O)NCCc1ncn[nH]1
InChIInChI=1S/C8H14N4O3S/c1-16(14,15)5-3-8(13)9-4-2-7-10-6-11-12-7/h6H,2-5H2,1H3,(H,9,13)(H,10,11,12)
InChIKeyJSKWXXAATWEFHY-UHFFFAOYSA-N
MW246.29 g/mol
LogP-1.10
Rot. Bonds6

About 3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (PubChem CID 64548213) has the molecular formula C8H14N4O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
PubChem CID64548213
Molecular FormulaC8H14N4O3S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC Name3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCS(=O)(=O)CCC(=O)NCCc1ncn[nH]1
InChIInChI=1S/C8H14N4O3S/c1-16(14,15)5-3-8(13)9-4-2-7-10-6-11-12-7/h6H,2-5H2,1H3,(H,9,13)(H,10,11,12)
InChIKeyJSKWXXAATWEFHY-UHFFFAOYSA-N
XLogP-1.10
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]dodecanamide
CID 65426736
3-(2-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 64531621
2-amino-N-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]acetamide
CID 64532139
3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64530629
3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 64546220
1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 79153968
(2S)-2-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 79023094
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64545677
4-hydroxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 79192690
2-[methyl(pyrimidin-2-yl)amino]-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64530410
4-phenoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 64546403
methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate
CID 112617333

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (CID 64548213) is 3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is CS(=O)(=O)CCC(=O)NCCc1ncn[nH]1.
What is the InChIKey of 3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The InChIKey is JSKWXXAATWEFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3S/c1-16(14,15)5-3-8(13)9-4-2-7-10-6-11-12-7/h6H,2-5H2,1H3,(H,9,13)(H,10,11,12).
What are the key properties of 3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide has a molecular weight of 246.29 g/mol, XLogP of -1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 64548213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).