(3S)-N-[2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine

C15H19FN4O2S — CID 164641043

IUPAC(3S)-N-[2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCc1nc(-c2cccc(F)c2)n[nH]1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H19FN4O2S/c1-20(13-6-8-23(21,22)10-13)7-5-14-17-15(19-18-14)11-3-2-4-12(16)9-11/h2-4,9,13H,5-8,10H2,1H3,(H,17,18,19)/t13-/m0/s1
InChIKeyHDHZUXCKQCQPFI-ZDUSSCGKSA-N
MW338.41 g/mol
LogP1.27
Rot. Bonds5

About (3S)-N-[2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine

(3S)-N-[2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 164641043) has the molecular formula C15H19FN4O2S and a molecular weight of 338.41 g/mol. Its IUPAC name is (3S)-N-[2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID164641043
Molecular FormulaC15H19FN4O2S
Molecular Weight338.41 g/mol
Exact Mass338.12
IUPAC Name(3S)-N-[2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCc1nc(-c2cccc(F)c2)n[nH]1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H19FN4O2S/c1-20(13-6-8-23(21,22)10-13)7-5-14-17-15(19-18-14)11-3-2-4-12(16)9-11/h2-4,9,13H,5-8,10H2,1H3,(H,17,18,19)/t13-/m0/s1
InChIKeyHDHZUXCKQCQPFI-ZDUSSCGKSA-N
XLogP1.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-[2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 164641043) is (3S)-N-[2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(CCc1nc(-c2cccc(F)c2)n[nH]1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is HDHZUXCKQCQPFI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19FN4O2S/c1-20(13-6-8-23(21,22)10-13)7-5-14-17-15(19-18-14)11-3-2-4-12(16)9-11/h2-4,9,13H,5-8,10H2,1H3,(H,17,18,19)/t13-/m0/s1.
What are the key properties of (3S)-N-[2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
(3S)-N-[2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 338.41 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 164641043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).