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

C12H18F3N5O2S — CID 2533099

IUPACN-(3-methylbutylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)CCNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C12H18F3N5O2S/c1-7(2)4-5-16-10(22)17-8(21)6-23-11-19-18-9(20(11)3)12(13,14)15/h7H,4-6H2,1-3H3,(H2,16,17,21,22)
InChIKeyZEFPEHXBCUPNFR-UHFFFAOYSA-N
MW353.37 g/mol
LogP1.80
Rot. Bonds6

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

N-(3-methylbutylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2533099) has the molecular formula C12H18F3N5O2S and a molecular weight of 353.37 g/mol. Its IUPAC name is N-(3-methylbutylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylbutylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2533099
Molecular FormulaC12H18F3N5O2S
Molecular Weight353.37 g/mol
Exact Mass353.11
IUPAC NameN-(3-methylbutylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)CCNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C12H18F3N5O2S/c1-7(2)4-5-16-10(22)17-8(21)6-23-11-19-18-9(20(11)3)12(13,14)15/h7H,4-6H2,1-3H3,(H2,16,17,21,22)
InChIKeyZEFPEHXBCUPNFR-UHFFFAOYSA-N
XLogP1.80
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-methylbutylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2533099) is N-(3-methylbutylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylbutylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-methylbutylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)CCNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C.
What is the InChIKey of N-(3-methylbutylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZEFPEHXBCUPNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O2S/c1-7(2)4-5-16-10(22)17-8(21)6-23-11-19-18-9(20(11)3)12(13,14)15/h7H,4-6H2,1-3H3,(H2,16,17,21,22).
What are the key properties of N-(3-methylbutylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-methylbutylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 353.37 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2533099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).