2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid

C15H15N5O3S — CID 120698338

IUPAC2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESN#Cc1ccc(CSCC(=O)NCc2cn(CC(=O)O)nn2)cc1
InChIInChI=1S/C15H15N5O3S/c16-5-11-1-3-12(4-2-11)9-24-10-14(21)17-6-13-7-20(19-18-13)8-15(22)23/h1-4,7H,6,8-10H2,(H,17,21)(H,22,23)
InChIKeyXHNZCTKWBRFSDQ-UHFFFAOYSA-N
MW345.38 g/mol
LogP0.78
Rot. Bonds8

About 2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698338) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698338
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Name2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESN#Cc1ccc(CSCC(=O)NCc2cn(CC(=O)O)nn2)cc1
InChIInChI=1S/C15H15N5O3S/c16-5-11-1-3-12(4-2-11)9-24-10-14(21)17-6-13-7-20(19-18-13)8-15(22)23/h1-4,7H,6,8-10H2,(H,17,21)(H,22,23)
InChIKeyXHNZCTKWBRFSDQ-UHFFFAOYSA-N
XLogP0.78
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115457665
2-[4-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698776
2-[(4-cyanophenyl)methylsulfanyl]-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 55766106
2-[4-[[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698661
2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 51168797
2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698499
2-[(4-cyanophenyl)methylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111445375
2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698198
2-[4-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457376
2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457541
2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313813
N-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 86875214

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698338) is 2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid is N#Cc1ccc(CSCC(=O)NCc2cn(CC(=O)O)nn2)cc1.
What is the InChIKey of 2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is XHNZCTKWBRFSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c16-5-11-1-3-12(4-2-11)9-24-10-14(21)17-6-13-7-20(19-18-13)8-15(22)23/h1-4,7H,6,8-10H2,(H,17,21)(H,22,23).
What are the key properties of 2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 345.38 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).