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

C14H13BrN6O2S — CID 78819893

IUPACN-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(Cn2cncn2)o1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C14H13BrN6O2S/c1-9(13(22)18-11-4-2-3-10(15)5-11)24-14-20-19-12(23-14)6-21-8-16-7-17-21/h2-5,7-9H,6H2,1H3,(H,18,22)
InChIKeyJBDARGCSUCDTDL-UHFFFAOYSA-N
MW409.27 g/mol
LogP2.59
Rot. Bonds6

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

N-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 78819893) has the molecular formula C14H13BrN6O2S and a molecular weight of 409.27 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID78819893
Molecular FormulaC14H13BrN6O2S
Molecular Weight409.27 g/mol
Exact Mass408.00
IUPAC NameN-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(Cn2cncn2)o1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C14H13BrN6O2S/c1-9(13(22)18-11-4-2-3-10(15)5-11)24-14-20-19-12(23-14)6-21-8-16-7-17-21/h2-5,7-9H,6H2,1H3,(H,18,22)
InChIKeyJBDARGCSUCDTDL-UHFFFAOYSA-N
XLogP2.59
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 52.59
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-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78819899
N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78804698
1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 86912268
(2R)-N-(3-bromophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 8556634
N-cycloheptyl-3-methyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide
CID 78846580
2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 107904129
N-(3,4-dimethylphenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78804617
N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46618393
N-(3-bromophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55424142
N-(3-bromophenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46649990
ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate
CID 119038216

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 78819893) is N-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is CC(Sc1nnc(Cn2cncn2)o1)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is JBDARGCSUCDTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN6O2S/c1-9(13(22)18-11-4-2-3-10(15)5-11)24-14-20-19-12(23-14)6-21-8-16-7-17-21/h2-5,7-9H,6H2,1H3,(H,18,22).
What are the key properties of N-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
N-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 409.27 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 78819893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).