2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide

C16H23N5OS — CID 7303391

IUPAC2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCCCCCc1nnc(SCC(=O)Nc2ccc(C)cc2)n1N
InChIInChI=1S/C16H23N5OS/c1-3-4-5-6-14-19-20-16(21(14)17)23-11-15(22)18-13-9-7-12(2)8-10-13/h7-10H,3-6,11,17H2,1-2H3,(H,18,22)
InChIKeyJMTFAULRDWOJGC-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.76
Rot. Bonds8

About 2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide

2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 7303391) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID7303391
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCCCCCc1nnc(SCC(=O)Nc2ccc(C)cc2)n1N
InChIInChI=1S/C16H23N5OS/c1-3-4-5-6-14-19-20-16(21(14)17)23-11-15(22)18-13-9-7-12(2)8-10-13/h7-10H,3-6,11,17H2,1-2H3,(H,18,22)
InChIKeyJMTFAULRDWOJGC-UHFFFAOYSA-N
XLogP2.76
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.76
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

2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7732261
ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743099
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxyphenyl)acetamide
CID 7746442
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 7743076
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 7743131
2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126210862
butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743037
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 78843173
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7732278
2-[[4-amino-5-[(2-chloro-5-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 4234911
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
CID 7728816
N-(4-butylphenyl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3946572

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide (CID 7303391) is 2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide is CCCCCc1nnc(SCC(=O)Nc2ccc(C)cc2)n1N.
What is the InChIKey of 2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is JMTFAULRDWOJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-3-4-5-6-14-19-20-16(21(14)17)23-11-15(22)18-13-9-7-12(2)8-10-13/h7-10H,3-6,11,17H2,1-2H3,(H,18,22).
What are the key properties of 2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 333.46 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 7303391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).