2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid

C14H16N4O3S — CID 120698198

IUPAC2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)CCSc2ccccc2)nn1
InChIInChI=1S/C14H16N4O3S/c19-13(6-7-22-12-4-2-1-3-5-12)15-8-11-9-18(17-16-11)10-14(20)21/h1-5,9H,6-8,10H2,(H,15,19)(H,20,21)
InChIKeyIWXRMWVRRGDZRX-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.16
Rot. Bonds8

About 2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 120698198) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid
PubChem CID120698198
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)CCSc2ccccc2)nn1
InChIInChI=1S/C14H16N4O3S/c19-13(6-7-22-12-4-2-1-3-5-12)15-8-11-9-18(17-16-11)10-14(20)21/h1-5,9H,6-8,10H2,(H,15,19)(H,20,21)
InChIKeyIWXRMWVRRGDZRX-UHFFFAOYSA-N
XLogP1.16
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3-propan-2-yloxypropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698322
2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698499
2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115457665
2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120697988
2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698942
2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698055
2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698949
2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
CID 120697968
2-[4-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697865
2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698577
2-[4-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115457511
2-[4-[[(4-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313833

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid (CID 120698198) is 2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)CCSc2ccccc2)nn1.
What is the InChIKey of 2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is IWXRMWVRRGDZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c19-13(6-7-22-12-4-2-1-3-5-12)15-8-11-9-18(17-16-11)10-14(20)21/h1-5,9H,6-8,10H2,(H,15,19)(H,20,21).
What are the key properties of 2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 320.37 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).