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

C14H18N4O2S — CID 23823415

IUPAC2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-2-18-13(16-17-14(18)21-9-12(19)20)11(15)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,15H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyFMESBGHUYZRLNT-NSHDSACASA-N
MW306.39 g/mol
LogP1.72
Rot. Bonds7

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

2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 23823415) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID23823415
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-2-18-13(16-17-14(18)21-9-12(19)20)11(15)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,15H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyFMESBGHUYZRLNT-NSHDSACASA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenylethanamine
CID 61378390
2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392567
N-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855198
2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263728
3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole
CID 28564028
2-[[4-ethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392659
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
2-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 2219924
2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573255
2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 56702198
2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 43869119
2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391738

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 23823415) is 2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1[C@@H](N)Cc1ccccc1.
What is the InChIKey of 2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FMESBGHUYZRLNT-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-2-18-13(16-17-14(18)21-9-12(19)20)11(15)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,15H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 306.39 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 23823415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).