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

C12H15N5OS — CID 4688103

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSc1n[nH]c(N)n1)c1ccccc1
InChIInChI=1S/C12H15N5OS/c1-8(9-5-3-2-4-6-9)14-10(18)7-19-12-15-11(13)16-17-12/h2-6,8H,7H2,1H3,(H,14,18)(H3,13,15,16,17)
InChIKeyNSCQKNIZPKNZMG-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.36
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 4688103) 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-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
PubChem CID4688103
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSc1n[nH]c(N)n1)c1ccccc1
InChIInChI=1S/C12H15N5OS/c1-8(9-5-3-2-4-6-9)14-10(18)7-19-12-15-11(13)16-17-12/h2-6,8H,7H2,1H3,(H,14,18)(H3,13,15,16,17)
InChIKeyNSCQKNIZPKNZMG-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide (CID 4688103) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide is CC(NC(=O)CSc1n[nH]c(N)n1)c1ccccc1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide?
The InChIKey is NSCQKNIZPKNZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-8(9-5-3-2-4-6-9)14-10(18)7-19-12-15-11(13)16-17-12/h2-6,8H,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-(1-phenylethyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 277.35 g/mol, XLogP of 1.36, 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-(1-phenylethyl)acetamide is sourced from PubChem (CID 4688103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).