N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C12H13F5N6OS — CID 3461198

IUPACN-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCCSc1nnc(C(F)F)n1NC(=O)Cn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C12H13F5N6OS/c1-3-25-11-19-18-10(9(13)14)23(11)21-8(24)5-22-6(2)4-7(20-22)12(15,16)17/h4,9H,3,5H2,1-2H3,(H,21,24)
InChIKeySRCJBCMXSBHZIW-UHFFFAOYSA-N
MW384.33 g/mol
LogP2.62
Rot. Bonds6

About N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 3461198) has the molecular formula C12H13F5N6OS and a molecular weight of 384.33 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID3461198
Molecular FormulaC12H13F5N6OS
Molecular Weight384.33 g/mol
Exact Mass384.08
IUPAC NameN-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCCSc1nnc(C(F)F)n1NC(=O)Cn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C12H13F5N6OS/c1-3-25-11-19-18-10(9(13)14)23(11)21-8(24)5-22-6(2)4-7(20-22)12(15,16)17/h4,9H,3,5H2,1-2H3,(H,21,24)
InChIKeySRCJBCMXSBHZIW-UHFFFAOYSA-N
XLogP2.62
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 3461198) is N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is CCSc1nnc(C(F)F)n1NC(=O)Cn1nc(C(F)(F)F)cc1C.
What is the InChIKey of N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is SRCJBCMXSBHZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N6OS/c1-3-25-11-19-18-10(9(13)14)23(11)21-8(24)5-22-6(2)4-7(20-22)12(15,16)17/h4,9H,3,5H2,1-2H3,(H,21,24).
What are the key properties of N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 384.33 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 3461198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).