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

C11H13N5OS — CID 146089254

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanamide
SMILESNC(=O)C(Cc1ccccc1)Sc1n[nH]c(N)n1
InChIInChI=1S/C11H13N5OS/c12-9(17)8(6-7-4-2-1-3-5-7)18-11-14-10(13)15-16-11/h1-5,8H,6H2,(H2,12,17)(H3,13,14,15,16)
InChIKeyYADKJXITHOXTAH-UHFFFAOYSA-N
MW263.33 g/mol
LogP0.58
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanamide (PubChem CID 146089254) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanamide
PubChem CID146089254
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanamide
SMILESNC(=O)C(Cc1ccccc1)Sc1n[nH]c(N)n1
InChIInChI=1S/C11H13N5OS/c12-9(17)8(6-7-4-2-1-3-5-7)18-11-14-10(13)15-16-11/h1-5,8H,6H2,(H2,12,17)(H3,13,14,15,16)
InChIKeyYADKJXITHOXTAH-UHFFFAOYSA-N
XLogP0.58
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 50.58
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]-3-phenylpropanamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanamide (CID 146089254) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanamide is NC(=O)C(Cc1ccccc1)Sc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanamide?
The InChIKey is YADKJXITHOXTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c12-9(17)8(6-7-4-2-1-3-5-7)18-11-14-10(13)15-16-11/h1-5,8H,6H2,(H2,12,17)(H3,13,14,15,16).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanamide has a molecular weight of 263.33 g/mol, XLogP of 0.58, 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]-3-phenylpropanamide is sourced from PubChem (CID 146089254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).