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

C12H15N5OS — CID 9019438

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CNC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C12H15N5OS/c1-8-4-2-3-5-9(8)6-14-10(18)7-19-12-15-11(13)16-17-12/h2-5H,6-7H2,1H3,(H,14,18)(H3,13,15,16,17)
InChIKeyDLKILWIHCORBGI-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.10
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 9019438) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
PubChem CID9019438
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CNC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C12H15N5OS/c1-8-4-2-3-5-9(8)6-14-10(18)7-19-12-15-11(13)16-17-12/h2-5H,6-7H2,1H3,(H,14,18)(H3,13,15,16,17)
InChIKeyDLKILWIHCORBGI-UHFFFAOYSA-N
XLogP1.10
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 8806653
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8885161
N-[(2-methylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607594
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2339494
N-[(2-methylphenyl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 9104654
N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 728063
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2339861
N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 130735027
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 3303284
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 2455927
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7604132
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide
CID 49312086

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide (CID 9019438) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide is Cc1ccccc1CNC(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is DLKILWIHCORBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-8-4-2-3-5-9(8)6-14-10(18)7-19-12-15-11(13)16-17-12/h2-5H,6-7H2,1H3,(H,14,18)(H3,13,15,16,17).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 277.35 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 9019438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).