6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid

C17H22N4O3S — CID 119219999

IUPAC6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid
SMILESCc1ccc(-n2cnnc2SCC(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C17H22N4O3S/c1-13-6-8-14(9-7-13)21-12-19-20-17(21)25-11-15(22)18-10-4-2-3-5-16(23)24/h6-9,12H,2-5,10-11H2,1H3,(H,18,22)(H,23,24)
InChIKeyCSOMHIPHKSSMJL-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.43
Rot. Bonds10

About 6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid

6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid (PubChem CID 119219999) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid
PubChem CID119219999
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid
SMILESCc1ccc(-n2cnnc2SCC(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C17H22N4O3S/c1-13-6-8-14(9-7-13)21-12-19-20-17(21)25-11-15(22)18-10-4-2-3-5-16(23)24/h6-9,12H,2-5,10-11H2,1H3,(H,18,22)(H,23,24)
InChIKeyCSOMHIPHKSSMJL-UHFFFAOYSA-N
XLogP2.43
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34392141
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35353776
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 9345253
N-(cyclopropylmethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34832601
N-[2-(4-methoxyphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31922303
N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55909002
N-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55535494
2-methyl-N'-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]propanehydrazide
CID 39909514
3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid
CID 119136976
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 78854393
N-(2-hydroxyethyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78845436

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid (CID 119219999) is 6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid is Cc1ccc(-n2cnnc2SCC(=O)NCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid?
The InChIKey is CSOMHIPHKSSMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-13-6-8-14(9-7-13)21-12-19-20-17(21)25-11-15(22)18-10-4-2-3-5-16(23)24/h6-9,12H,2-5,10-11H2,1H3,(H,18,22)(H,23,24).
What are the key properties of 6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid?
6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid has a molecular weight of 362.46 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 119219999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).