acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C12H20N4O4S — CID 154906114

IUPACacetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESC=CCn1c(CNC)nnc1SC(C)C(=O)O.CC(=O)O
InChIInChI=1S/C10H16N4O2S.C2H4O2/c1-4-5-14-8(6-11-3)12-13-10(14)17-7(2)9(15)16;1-2(3)4/h4,7,11H,1,5-6H2,2-3H3,(H,15,16);1H3,(H,3,4)
InChIKeyIMVXIILUDDDTTK-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.84
Rot. Bonds7

About acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 154906114) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Nameacetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID154906114
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Nameacetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESC=CCn1c(CNC)nnc1SC(C)C(=O)O.CC(=O)O
InChIInChI=1S/C10H16N4O2S.C2H4O2/c1-4-5-14-8(6-11-3)12-13-10(14)17-7(2)9(15)16;1-2(3)4/h4,7,11H,1,5-6H2,2-3H3,(H,15,16);1H3,(H,3,4)
InChIKeyIMVXIILUDDDTTK-UHFFFAOYSA-N
XLogP0.84
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9487024
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 55665187
(2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 51601946
(2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9380023
N-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154906590
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 55664857
(2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 51727727
(2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide
CID 51389398
(2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9380014
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3641292
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 46669071
(2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135827617

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 154906114) is acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is C=CCn1c(CNC)nnc1SC(C)C(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is IMVXIILUDDDTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S.C2H4O2/c1-4-5-14-8(6-11-3)12-13-10(14)17-7(2)9(15)16;1-2(3)4/h4,7,11H,1,5-6H2,2-3H3,(H,15,16);1H3,(H,3,4).
What are the key properties of acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 316.38 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 154906114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).