N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C14H16ClFN4OS — CID 134038020

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nncn1C)C(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H16ClFN4OS/c1-9(22-14-18-17-8-20(14)3)13(21)19(2)7-10-11(15)5-4-6-12(10)16/h4-6,8-9H,7H2,1-3H3
InChIKeyVDLWBDRZSJQBGF-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.75
Rot. Bonds5

About N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 134038020) has the molecular formula C14H16ClFN4OS and a molecular weight of 342.83 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID134038020
Molecular FormulaC14H16ClFN4OS
Molecular Weight342.83 g/mol
Exact Mass342.07
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nncn1C)C(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H16ClFN4OS/c1-9(22-14-18-17-8-20(14)3)13(21)19(2)7-10-11(15)5-4-6-12(10)16/h4-6,8-9H,7H2,1-3H3
InChIKeyVDLWBDRZSJQBGF-UHFFFAOYSA-N
XLogP2.75
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 134038020) is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1nncn1C)C(=O)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is VDLWBDRZSJQBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4OS/c1-9(22-14-18-17-8-20(14)3)13(21)19(2)7-10-11(15)5-4-6-12(10)16/h4-6,8-9H,7H2,1-3H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 342.83 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 134038020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).