N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide

C18H18FN5O3S — CID 110211559

IUPACN-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESC[C@H](NC(=O)C1CCS(=O)(=O)C1)c1nc2cc(-c3ccccc3F)ncn2n1
InChIInChI=1S/C18H18FN5O3S/c1-11(21-18(25)12-6-7-28(26,27)9-12)17-22-16-8-15(20-10-24(16)23-17)13-4-2-3-5-14(13)19/h2-5,8,10-12H,6-7,9H2,1H3,(H,21,25)/t11-,12?/m0/s1
InChIKeyZTJXZHSKYHYBOP-PXYINDEMSA-N
MW403.44 g/mol
LogP1.54
Rot. Bonds4

About N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide

N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 110211559) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID110211559
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC NameN-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESC[C@H](NC(=O)C1CCS(=O)(=O)C1)c1nc2cc(-c3ccccc3F)ncn2n1
InChIInChI=1S/C18H18FN5O3S/c1-11(21-18(25)12-6-7-28(26,27)9-12)17-22-16-8-15(20-10-24(16)23-17)13-4-2-3-5-14(13)19/h2-5,8,10-12H,6-7,9H2,1H3,(H,21,25)/t11-,12?/m0/s1
InChIKeyZTJXZHSKYHYBOP-PXYINDEMSA-N
XLogP1.54
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide (CID 110211559) is N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide is C[C@H](NC(=O)C1CCS(=O)(=O)C1)c1nc2cc(-c3ccccc3F)ncn2n1.
What is the InChIKey of N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is ZTJXZHSKYHYBOP-PXYINDEMSA-N. The full InChI is InChI=1S/C18H18FN5O3S/c1-11(21-18(25)12-6-7-28(26,27)9-12)17-22-16-8-15(20-10-24(16)23-17)13-4-2-3-5-14(13)19/h2-5,8,10-12H,6-7,9H2,1H3,(H,21,25)/t11-,12?/m0/s1.
What are the key properties of N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide?
N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 110211559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).