2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

C11H16F3N5OS — CID 3512605

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESNn1c(SCC(=O)NC2CCCCC2)nnc1C(F)(F)F
InChIInChI=1S/C11H16F3N5OS/c12-11(13,14)9-17-18-10(19(9)15)21-6-8(20)16-7-4-2-1-3-5-7/h7H,1-6,15H2,(H,16,20)
InChIKeyPHKFDNSUGQNKEF-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.55
Rot. Bonds4

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 3512605) has the molecular formula C11H16F3N5OS and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID3512605
Molecular FormulaC11H16F3N5OS
Molecular Weight323.34 g/mol
Exact Mass323.10
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESNn1c(SCC(=O)NC2CCCCC2)nnc1C(F)(F)F
InChIInChI=1S/C11H16F3N5OS/c12-11(13,14)9-17-18-10(19(9)15)21-6-8(20)16-7-4-2-1-3-5-7/h7H,1-6,15H2,(H,16,20)
InChIKeyPHKFDNSUGQNKEF-UHFFFAOYSA-N
XLogP1.55
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (CID 3512605) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is Nn1c(SCC(=O)NC2CCCCC2)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is PHKFDNSUGQNKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5OS/c12-11(13,14)9-17-18-10(19(9)15)21-6-8(20)16-7-4-2-1-3-5-7/h7H,1-6,15H2,(H,16,20).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 323.34 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 3512605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).