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

C12H17F3N4OS — CID 4203055

IUPACN-cyclohexyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC2CCCCC2)nnc1C(F)(F)F
InChIInChI=1S/C12H17F3N4OS/c1-19-10(12(13,14)15)17-18-11(19)21-7-9(20)16-8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,16,20)
InChIKeyWMRTUGOWEAUVCZ-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.37
Rot. Bonds4

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

N-cyclohexyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4203055) has the molecular formula C12H17F3N4OS and a molecular weight of 322.36 g/mol. Its IUPAC name is N-cyclohexyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4203055
Molecular FormulaC12H17F3N4OS
Molecular Weight322.36 g/mol
Exact Mass322.11
IUPAC NameN-cyclohexyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC2CCCCC2)nnc1C(F)(F)F
InChIInChI=1S/C12H17F3N4OS/c1-19-10(12(13,14)15)17-18-11(19)21-7-9(20)16-8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,16,20)
InChIKeyWMRTUGOWEAUVCZ-UHFFFAOYSA-N
XLogP2.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4203055) is N-cyclohexyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)NC2CCCCC2)nnc1C(F)(F)F.
What is the InChIKey of N-cyclohexyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WMRTUGOWEAUVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS/c1-19-10(12(13,14)15)17-18-11(19)21-7-9(20)16-8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,16,20).
What are the key properties of N-cyclohexyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 322.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4203055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).