methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate

C9H16N4O2S — CID 104603816

IUPACmethyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCNC(CCSc1ncnn1C)C(=O)OC
InChIInChI=1S/C9H16N4O2S/c1-10-7(8(14)15-3)4-5-16-9-11-6-12-13(9)2/h6-7,10H,4-5H2,1-3H3
InChIKeyJCXOAZOCICFKCI-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.06
Rot. Bonds6

About methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate

methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate (PubChem CID 104603816) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate
PubChem CID104603816
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Namemethyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCNC(CCSc1ncnn1C)C(=O)OC
InChIInChI=1S/C9H16N4O2S/c1-10-7(8(14)15-3)4-5-16-9-11-6-12-13(9)2/h6-7,10H,4-5H2,1-3H3
InChIKeyJCXOAZOCICFKCI-UHFFFAOYSA-N
XLogP0.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate with MolForge

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Related Compounds

methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104602579
2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 104603883
2-amino-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol
CID 104604791
methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035385
methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate
CID 104603903
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 104604202
methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104602571
5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604503
methyl 2-methyl-2-(methylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104603911
methyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 63033814
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
N-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604673

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The IUPAC name of methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate (CID 104603816) is methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate is CNC(CCSc1ncnn1C)C(=O)OC.
What is the InChIKey of methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The InChIKey is JCXOAZOCICFKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-10-7(8(14)15-3)4-5-16-9-11-6-12-13(9)2/h6-7,10H,4-5H2,1-3H3.
What are the key properties of methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate?
methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate has a molecular weight of 244.32 g/mol, XLogP of 0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 104603816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).