2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine

C14H21N5O2S — CID 143236027

IUPAC2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine
SMILESCN.Cn1cnnc1SCc1cccc(CC(N)C(=O)O)c1
InChIInChI=1S/C13H16N4O2S.CH5N/c1-17-8-15-16-13(17)20-7-10-4-2-3-9(5-10)6-11(14)12(18)19;1-2/h2-5,8,11H,6-7,14H2,1H3,(H,18,19);2H2,1H3
InChIKeyMARZTTMCWJLTTN-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.64
Rot. Bonds6

About 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine

2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine (PubChem CID 143236027) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine.

Molecular Properties

Compound Name2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine
PubChem CID143236027
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine
SMILESCN.Cn1cnnc1SCc1cccc(CC(N)C(=O)O)c1
InChIInChI=1S/C13H16N4O2S.CH5N/c1-17-8-15-16-13(17)20-7-10-4-2-3-9(5-10)6-11(14)12(18)19;1-2/h2-5,8,11H,6-7,14H2,1H3,(H,18,19);2H2,1H3
InChIKeyMARZTTMCWJLTTN-UHFFFAOYSA-N
XLogP0.64
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine?
The IUPAC name of 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine (CID 143236027) is 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine.
What is the SMILES notation for 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine?
The canonical SMILES for 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine is CN.Cn1cnnc1SCc1cccc(CC(N)C(=O)O)c1.
What is the InChIKey of 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine?
The InChIKey is MARZTTMCWJLTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S.CH5N/c1-17-8-15-16-13(17)20-7-10-4-2-3-9(5-10)6-11(14)12(18)19;1-2/h2-5,8,11H,6-7,14H2,1H3,(H,18,19);2H2,1H3.
What are the key properties of 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine?
2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine has a molecular weight of 323.42 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine is sourced from PubChem (CID 143236027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).