(E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid

C17H20N4O3S — CID 120694217

IUPAC(E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CSc1nncn1-c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C17H20N4O3S/c1-3-4-5-14(16(23)24)19-15(22)10-25-17-20-18-11-21(17)13-8-6-12(2)7-9-13/h3-4,6-9,11,14H,5,10H2,1-2H3,(H,19,22)(H,23,24)/b4-3+
InChIKeyXFDYDFLHJZZVQZ-ONEGZZNKSA-N
MW360.44 g/mol
LogP2.20
Rot. Bonds8

About (E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid

(E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid (PubChem CID 120694217) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is (E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid
PubChem CID120694217
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name(E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CSc1nncn1-c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C17H20N4O3S/c1-3-4-5-14(16(23)24)19-15(22)10-25-17-20-18-11-21(17)13-8-6-12(2)7-9-13/h3-4,6-9,11,14H,5,10H2,1-2H3,(H,19,22)(H,23,24)/b4-3+
InChIKeyXFDYDFLHJZZVQZ-ONEGZZNKSA-N
XLogP2.20
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid with MolForge

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Related Compounds

3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid
CID 119136976
2-methyl-N'-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]propanehydrazide
CID 39909514
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25332013
6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid
CID 119219999
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896
N-(1,1-diphenylethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56522677
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 55597473
N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140
N-(cyclopropylmethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34832601
2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 39131822
N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34392141
N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55547174

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid (CID 120694217) is (E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)CSc1nncn1-c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid?
The InChIKey is XFDYDFLHJZZVQZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-3-4-5-14(16(23)24)19-15(22)10-25-17-20-18-11-21(17)13-8-6-12(2)7-9-13/h3-4,6-9,11,14H,5,10H2,1-2H3,(H,19,22)(H,23,24)/b4-3+.
What are the key properties of (E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid has a molecular weight of 360.44 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120694217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).