N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C14H13F3N4O3S — CID 17393099

IUPACN-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13F3N4O3S/c1-7(25-13-20-19-12(21(13)2)14(15,16)17)11(22)18-8-3-4-9-10(5-8)24-6-23-9/h3-5,7H,6H2,1-2H3,(H,18,22)
InChIKeyRNFUHAHRDUTBDM-UHFFFAOYSA-N
MW374.34 g/mol
LogP2.68
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 17393099) has the molecular formula C14H13F3N4O3S and a molecular weight of 374.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID17393099
Molecular FormulaC14H13F3N4O3S
Molecular Weight374.34 g/mol
Exact Mass374.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13F3N4O3S/c1-7(25-13-20-19-12(21(13)2)14(15,16)17)11(22)18-8-3-4-9-10(5-8)24-6-23-9/h3-5,7H,6H2,1-2H3,(H,18,22)
InChIKeyRNFUHAHRDUTBDM-UHFFFAOYSA-N
XLogP2.68
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 17393099) is N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is RNFUHAHRDUTBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3S/c1-7(25-13-20-19-12(21(13)2)14(15,16)17)11(22)18-8-3-4-9-10(5-8)24-6-23-9/h3-5,7H,6H2,1-2H3,(H,18,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 374.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 17393099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).