N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine

C13H16FN5O2S — CID 51075144

IUPACN-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(Cn1nnc(-c2ccc(F)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FN5O2S/c1-18(12-6-7-22(20,21)8-12)9-19-16-13(15-17-19)10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3
InChIKeyAJMTVQQTPSNHQO-UHFFFAOYSA-N
MW325.37 g/mol
LogP0.56
Rot. Bonds4

About N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 51075144) has the molecular formula C13H16FN5O2S and a molecular weight of 325.37 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID51075144
Molecular FormulaC13H16FN5O2S
Molecular Weight325.37 g/mol
Exact Mass325.10
IUPAC NameN-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(Cn1nnc(-c2ccc(F)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FN5O2S/c1-18(12-6-7-22(20,21)8-12)9-19-16-13(15-17-19)10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3
InChIKeyAJMTVQQTPSNHQO-UHFFFAOYSA-N
XLogP0.56
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 51075144) is N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(Cn1nnc(-c2ccc(F)cc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is AJMTVQQTPSNHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O2S/c1-18(12-6-7-22(20,21)8-12)9-19-16-13(15-17-19)10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3.
What are the key properties of N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 325.37 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 51075144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).