methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate

C7H11N3O2S — CID 60711654

IUPACmethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1n[nH]c(C)n1
InChIInChI=1S/C7H11N3O2S/c1-4(6(11)12-3)13-7-8-5(2)9-10-7/h4H,1-3H3,(H,8,9,10)
InChIKeyQIEKXYBWCKGYSU-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.77
Rot. Bonds3

About methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate

methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 60711654) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID60711654
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Namemethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1n[nH]c(C)n1
InChIInChI=1S/C7H11N3O2S/c1-4(6(11)12-3)13-7-8-5(2)9-10-7/h4H,1-3H3,(H,8,9,10)
InChIKeyQIEKXYBWCKGYSU-UHFFFAOYSA-N
XLogP0.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 45133345
methyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4580280
methyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 63033814
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 61318742
ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate
CID 79012034
N-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 61345887
N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 61345279
1-(2,4-difluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 60708864
ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 110190021
2-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanehydrazide
CID 63591170
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 130685553
2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 64703304

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 60711654) is methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is COC(=O)C(C)Sc1n[nH]c(C)n1.
What is the InChIKey of methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is QIEKXYBWCKGYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-4(6(11)12-3)13-7-8-5(2)9-10-7/h4H,1-3H3,(H,8,9,10).
What are the key properties of methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 201.25 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 60711654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).