2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide

C15H19N5O2S — CID 134001544

IUPAC2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESC=CCn1c(N)nnc1SCC(=O)NCc1ccccc1OC
InChIInChI=1S/C15H19N5O2S/c1-3-8-20-14(16)18-19-15(20)23-10-13(21)17-9-11-6-4-5-7-12(11)22-2/h3-7H,1,8-10H2,2H3,(H2,16,18)(H,17,21)
InChIKeyTUSBPKFQURUUFY-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.46
Rot. Bonds8

About 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide

2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 134001544) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID134001544
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESC=CCn1c(N)nnc1SCC(=O)NCc1ccccc1OC
InChIInChI=1S/C15H19N5O2S/c1-3-8-20-14(16)18-19-15(20)23-10-13(21)17-9-11-6-4-5-7-12(11)22-2/h3-7H,1,8-10H2,2H3,(H2,16,18)(H,17,21)
InChIKeyTUSBPKFQURUUFY-UHFFFAOYSA-N
XLogP1.46
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 134001453
2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 134001517
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 55465992
N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2602652
2-(4-aminophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 43299053
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 35985763
N-[(2-methoxyphenyl)methyl]-4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide
CID 69250725
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 84602258
N-[(2-methoxyphenyl)methyl]-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531235
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 24558660
2-[(6-amino-3-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 43301707
N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7869853

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 134001544) is 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide is C=CCn1c(N)nnc1SCC(=O)NCc1ccccc1OC.
What is the InChIKey of 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is TUSBPKFQURUUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-3-8-20-14(16)18-19-15(20)23-10-13(21)17-9-11-6-4-5-7-12(11)22-2/h3-7H,1,8-10H2,2H3,(H2,16,18)(H,17,21).
What are the key properties of 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 333.42 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 134001544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).