3-bromoprop-1-yne;(5R)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;methane

C38H45BrF2N14O4 — CID 158289330

About 3-bromoprop-1-yne;(5R)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;methane

3-bromoprop-1-yne;(5R)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;methane (PubChem CID 158289330) has the molecular formula C38H45BrF2N14O4 and a molecular weight of 879.77 g/mol. Its IUPAC name is 3-bromoprop-1-yne;(5R)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;methane.

Molecular Properties

• Compound Name: 3-bromoprop-1-yne;(5R)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;methane
• PubChem CID: 158289330
• Molecular Formula: C38H45BrF2N14O4
• Molecular Weight: 879.77 g/mol
• Exact Mass: 878.29
• IUPAC Name: 3-bromoprop-1-yne;(5R)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;methane
• SMILES: C.C.C#CCBr.C#CCN1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)C=N1.O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2C=NNCC2)c(F)c1
• InChI: InChI=1S/C18H18FN7O2.C15H16FN7O2.C3H3Br.2CH4/c1-2-6-24-9-8-23(13-21-24)17-4-3-14(10-16(17)19)26-12-15(28-18(26)27)11-25-7-5-20-22-25;16-13-7-11(1-2-14(13)21-5-3-17-19-10-21)23-9-12(25-15(23)24)8-22-6-4-18-20-22;1-2-3-4;;/h1,3-5,7,10,13,15H,6,8-9,11-12H2;1-2,4,6-7,10,12,17H,3,5,8-9H2;1H,3H2;2*1H4/t15-;12-;;;/m00.../s1
• InChIKey: GLDWGNZUCILQGN-SPCJFHGQSA-N
• XLogP: 4.22
• TPSA: 166.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.77
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-yne;(5R)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;methane?

The IUPAC name of 3-bromoprop-1-yne;(5R)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;methane (CID 158289330) is 3-bromoprop-1-yne;(5R)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;methane.

What is the SMILES notation for 3-bromoprop-1-yne;(5R)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;methane?

The canonical SMILES for 3-bromoprop-1-yne;(5R)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;methane is C.C.C#CCBr.C#CCN1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)C=N1.O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2C=NNCC2)c(F)c1.

What is the InChIKey of 3-bromoprop-1-yne;(5R)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;methane?

The InChIKey is GLDWGNZUCILQGN-SPCJFHGQSA-N. The full InChI is InChI=1S/C18H18FN7O2.C15H16FN7O2.C3H3Br.2CH4/c1-2-6-24-9-8-23(13-21-24)17-4-3-14(10-16(17)19)26-12-15(28-18(26)27)11-25-7-5-20-22-25;16-13-7-11(1-2-14(13)21-5-3-17-19-10-21)23-9-12(25-15(23)24)8-22-6-4-18-20-22;1-2-3-4;;/h1,3-5,7,10,13,15H,6,8-9,11-12H2;1-2,4,6-7,10,12,17H,3,5,8-9H2;1H,3H2;2*1H4/t15-;12-;;;/m00.../s1.

What are the key properties of 3-bromoprop-1-yne;(5R)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;methane?

3-bromoprop-1-yne;(5R)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;methane has a molecular weight of 879.77 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoprop-1-yne;(5R)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;methane is sourced from PubChem (CID 158289330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).