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

C13H17N5O2S — CID 7746436

IUPAC2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
SMILESCC(C)c1nnc(SCC(=O)Nc2ccccc2O)n1N
InChIInChI=1S/C13H17N5O2S/c1-8(2)12-16-17-13(18(12)14)21-7-11(20)15-9-5-3-4-6-10(9)19/h3-6,8,19H,7,14H2,1-2H3,(H,15,20)
InChIKeyNJWQIBQQKOFRSI-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.55
Rot. Bonds5

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

2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide (PubChem CID 7746436) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
PubChem CID7746436
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
SMILESCC(C)c1nnc(SCC(=O)Nc2ccccc2O)n1N
InChIInChI=1S/C13H17N5O2S/c1-8(2)12-16-17-13(18(12)14)21-7-11(20)15-9-5-3-4-6-10(9)19/h3-6,8,19H,7,14H2,1-2H3,(H,15,20)
InChIKeyNJWQIBQQKOFRSI-UHFFFAOYSA-N
XLogP1.55
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7728786
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 39757920
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxyphenyl)acetamide
CID 7746453
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 44654356
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 5131865
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
CID 7732256
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 39757928
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 2393833
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 7728787
2-[[2-[[4,5-di(propan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17299287
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 7746408
N-(2-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867098

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide (CID 7746436) is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide is CC(C)c1nnc(SCC(=O)Nc2ccccc2O)n1N.
What is the InChIKey of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide?
The InChIKey is NJWQIBQQKOFRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-8(2)12-16-17-13(18(12)14)21-7-11(20)15-9-5-3-4-6-10(9)19/h3-6,8,19H,7,14H2,1-2H3,(H,15,20).
What are the key properties of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide?
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide has a molecular weight of 307.38 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide is sourced from PubChem (CID 7746436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).