N-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C14H12ClFN6O2S — CID 78819899

IUPACN-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(Cn2cncn2)o1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12ClFN6O2S/c1-8(13(23)19-9-2-3-11(16)10(15)4-9)25-14-21-20-12(24-14)5-22-7-17-6-18-22/h2-4,6-8H,5H2,1H3,(H,19,23)
InChIKeyYJBVFNMJRRGAQO-UHFFFAOYSA-N
MW382.81 g/mol
LogP2.62
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

N-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 78819899) has the molecular formula C14H12ClFN6O2S and a molecular weight of 382.81 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID78819899
Molecular FormulaC14H12ClFN6O2S
Molecular Weight382.81 g/mol
Exact Mass382.04
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(Cn2cncn2)o1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12ClFN6O2S/c1-8(13(23)19-9-2-3-11(16)10(15)4-9)25-14-21-20-12(24-14)5-22-7-17-6-18-22/h2-4,6-8H,5H2,1H3,(H,19,23)
InChIKeyYJBVFNMJRRGAQO-UHFFFAOYSA-N
XLogP2.62
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-naphthalen-2-yl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78804800
N-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78819893
1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 86912268
N-(4-chlorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78804689
N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78804698
(2S)-N-(3-chloro-4-fluorophenyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889611
N-(3,4-dimethylphenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78804617
(2S)-N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 8740662
N-cycloheptyl-3-methyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide
CID 78846580
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739908
ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate
CID 119038216
(2R)-N-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417259

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 78819899) is N-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is CC(Sc1nnc(Cn2cncn2)o1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is YJBVFNMJRRGAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN6O2S/c1-8(13(23)19-9-2-3-11(16)10(15)4-9)25-14-21-20-12(24-14)5-22-7-17-6-18-22/h2-4,6-8H,5H2,1H3,(H,19,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
N-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 382.81 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 78819899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).