3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide

C10H19N5O3S2 — CID 65299404

IUPAC3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide
SMILESCc1nnc(SCCS(=O)(=O)CCC(N)=O)n1CCN
InChIInChI=1S/C10H19N5O3S2/c1-8-13-14-10(15(8)4-3-11)19-5-7-20(17,18)6-2-9(12)16/h2-7,11H2,1H3,(H2,12,16)
InChIKeyBPFBHBCAXDTJDV-UHFFFAOYSA-N
MW321.43 g/mol
LogP-1.07
Rot. Bonds9

About 3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide

3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide (PubChem CID 65299404) has the molecular formula C10H19N5O3S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide.

Molecular Properties

Compound Name3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide
PubChem CID65299404
Molecular FormulaC10H19N5O3S2
Molecular Weight321.43 g/mol
Exact Mass321.09
IUPAC Name3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide
SMILESCc1nnc(SCCS(=O)(=O)CCC(N)=O)n1CCN
InChIInChI=1S/C10H19N5O3S2/c1-8-13-14-10(15(8)4-3-11)19-5-7-20(17,18)6-2-9(12)16/h2-7,11H2,1H3,(H2,12,16)
InChIKeyBPFBHBCAXDTJDV-UHFFFAOYSA-N
XLogP-1.07
TPSA133.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 65294608
3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 65298925
3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 65294598
3-methyl-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole
CID 75434071
2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 65294799
2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 112589758
2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 106453357
2-[3-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 79222820
2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 65294155
2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 65294883
2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 65294748
4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile
CID 65294397

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide?
The IUPAC name of 3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide (CID 65299404) is 3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide.
What is the SMILES notation for 3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide?
The canonical SMILES for 3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide is Cc1nnc(SCCS(=O)(=O)CCC(N)=O)n1CCN.
What is the InChIKey of 3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide?
The InChIKey is BPFBHBCAXDTJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O3S2/c1-8-13-14-10(15(8)4-3-11)19-5-7-20(17,18)6-2-9(12)16/h2-7,11H2,1H3,(H2,12,16).
What are the key properties of 3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide?
3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide has a molecular weight of 321.43 g/mol, XLogP of -1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide is sourced from PubChem (CID 65299404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).