2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H18N4O2S — CID 64573913

IUPAC2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(CCc1ccccc1)n1c(N)nnc1SCC(=O)O
InChIInChI=1S/C14H18N4O2S/c1-10(7-8-11-5-3-2-4-6-11)18-13(15)16-17-14(18)21-9-12(19)20/h2-6,10H,7-9H2,1H3,(H2,15,16)(H,19,20)
InChIKeyRDTMPEKUGYHYHW-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.23
Rot. Bonds7

About 2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64573913) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64573913
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(CCc1ccccc1)n1c(N)nnc1SCC(=O)O
InChIInChI=1S/C14H18N4O2S/c1-10(7-8-11-5-3-2-4-6-11)18-13(15)16-17-14(18)21-9-12(19)20/h2-6,10H,7-9H2,1H3,(H2,15,16)(H,19,20)
InChIKeyRDTMPEKUGYHYHW-UHFFFAOYSA-N
XLogP2.23
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573255
2-[[5-amino-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573725
2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573709
2-[[5-amino-4-(1-morpholin-4-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573716
2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149445
2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43545709
2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075012
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide
CID 46305355
2-[[5-amino-4-(4-propylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572832
2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149443
2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide
CID 46305642

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64573913) is 2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(CCc1ccccc1)n1c(N)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is RDTMPEKUGYHYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-10(7-8-11-5-3-2-4-6-11)18-13(15)16-17-14(18)21-9-12(19)20/h2-6,10H,7-9H2,1H3,(H2,15,16)(H,19,20).
What are the key properties of 2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 306.39 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64573913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).