N-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide

C16H21FN4OS — CID 131922135

IUPACN-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide
SMILESCCc1nc([C@H](CCSC)NC(C)=O)n(-c2ccccc2F)n1
InChIInChI=1S/C16H21FN4OS/c1-4-15-19-16(13(9-10-23-3)18-11(2)22)21(20-15)14-8-6-5-7-12(14)17/h5-8,13H,4,9-10H2,1-3H3,(H,18,22)/t13-/m0/s1
InChIKeyCYHXTFPXRMJBHR-ZDUSSCGKSA-N
MW336.44 g/mol
LogP2.90
Rot. Bonds7

About N-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide

N-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide (PubChem CID 131922135) has the molecular formula C16H21FN4OS and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide
PubChem CID131922135
Molecular FormulaC16H21FN4OS
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC NameN-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide
SMILESCCc1nc([C@H](CCSC)NC(C)=O)n(-c2ccccc2F)n1
InChIInChI=1S/C16H21FN4OS/c1-4-15-19-16(13(9-10-23-3)18-11(2)22)21(20-15)14-8-6-5-7-12(14)17/h5-8,13H,4,9-10H2,1-3H3,(H,18,22)/t13-/m0/s1
InChIKeyCYHXTFPXRMJBHR-ZDUSSCGKSA-N
XLogP2.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide?
The IUPAC name of N-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide (CID 131922135) is N-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide?
The canonical SMILES for N-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide is CCc1nc([C@H](CCSC)NC(C)=O)n(-c2ccccc2F)n1.
What is the InChIKey of N-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide?
The InChIKey is CYHXTFPXRMJBHR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21FN4OS/c1-4-15-19-16(13(9-10-23-3)18-11(2)22)21(20-15)14-8-6-5-7-12(14)17/h5-8,13H,4,9-10H2,1-3H3,(H,18,22)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide?
N-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide has a molecular weight of 336.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-ethyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide is sourced from PubChem (CID 131922135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).