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

C11H10F3N5OS — CID 698450

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESNc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H10F3N5OS/c12-11(13,14)6-2-1-3-7(4-6)16-8(20)5-21-10-17-9(15)18-19-10/h1-4H,5H2,(H,16,20)(H3,15,17,18,19)
InChIKeyCSDRGXGZORTGMI-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.14
Rot. Bonds4

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 698450) has the molecular formula C11H10F3N5OS and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID698450
Molecular FormulaC11H10F3N5OS
Molecular Weight317.30 g/mol
Exact Mass317.06
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESNc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H10F3N5OS/c12-11(13,14)6-2-1-3-7(4-6)16-8(20)5-21-10-17-9(15)18-19-10/h1-4H,5H2,(H,16,20)(H3,15,17,18,19)
InChIKeyCSDRGXGZORTGMI-UHFFFAOYSA-N
XLogP2.14
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.14
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-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 698450) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CSDRGXGZORTGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5OS/c12-11(13,14)6-2-1-3-7(4-6)16-8(20)5-21-10-17-9(15)18-19-10/h1-4H,5H2,(H,16,20)(H3,15,17,18,19).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 317.30 g/mol, XLogP of 2.14, 4 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-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 698450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).