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

C15H18FN5O3S2 — CID 4841749

IUPAC2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(-c2cccc(F)c2)n1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18FN5O3S2/c1-20(12-5-6-26(23,24)9-12)13(22)8-25-15-19-18-14(21(15)17)10-3-2-4-11(16)7-10/h2-4,7,12H,5-6,8-9,17H2,1H3
InChIKeyLAOMQGIBAAJDRX-UHFFFAOYSA-N
MW399.47 g/mol
LogP0.54
Rot. Bonds5

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

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 4841749) has the molecular formula C15H18FN5O3S2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID4841749
Molecular FormulaC15H18FN5O3S2
Molecular Weight399.47 g/mol
Exact Mass399.08
IUPAC Name2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(-c2cccc(F)c2)n1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18FN5O3S2/c1-20(12-5-6-26(23,24)9-12)13(22)8-25-15-19-18-14(21(15)17)10-3-2-4-11(16)7-10/h2-4,7,12H,5-6,8-9,17H2,1H3
InChIKeyLAOMQGIBAAJDRX-UHFFFAOYSA-N
XLogP0.54
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 50.54
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-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 4841749) is 2-[[4-amino-5-(3-fluorophenyl)-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-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)CSc1nnc(-c2cccc(F)c2)n1N)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is LAOMQGIBAAJDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O3S2/c1-20(12-5-6-26(23,24)9-12)13(22)8-25-15-19-18-14(21(15)17)10-3-2-4-11(16)7-10/h2-4,7,12H,5-6,8-9,17H2,1H3.
What are the key properties of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 399.47 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 4841749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).