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

C10H14F3N5O3S2 — CID 3620700

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(C(F)(F)F)n1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H14F3N5O3S2/c1-17(6-2-3-23(20,21)5-6)7(19)4-22-9-16-15-8(18(9)14)10(11,12)13/h6H,2-5,14H2,1H3
InChIKeyQJAMIHAKFSZNDA-UHFFFAOYSA-N
MW373.38 g/mol
LogP-0.25
Rot. Bonds4

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 3620700) has the molecular formula C10H14F3N5O3S2 and a molecular weight of 373.38 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID3620700
Molecular FormulaC10H14F3N5O3S2
Molecular Weight373.38 g/mol
Exact Mass373.05
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(C(F)(F)F)n1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H14F3N5O3S2/c1-17(6-2-3-23(20,21)5-6)7(19)4-22-9-16-15-8(18(9)14)10(11,12)13/h6H,2-5,14H2,1H3
InChIKeyQJAMIHAKFSZNDA-UHFFFAOYSA-N
XLogP-0.25
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 3620700) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)CSc1nnc(C(F)(F)F)n1N)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is QJAMIHAKFSZNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O3S2/c1-17(6-2-3-23(20,21)5-6)7(19)4-22-9-16-15-8(18(9)14)10(11,12)13/h6H,2-5,14H2,1H3.
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 373.38 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 3620700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).