chloro(isocyano)methane;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[1-(isocyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;methane

C38H49ClF2N10O4S2 — CID 159549811

About chloro(isocyano)methane;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[1-(isocyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;methane

chloro(isocyano)methane;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[1-(isocyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;methane (PubChem CID 159549811) has the molecular formula C38H49ClF2N10O4S2 and a molecular weight of 847.46 g/mol. Its IUPAC name is chloro(isocyano)methane;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[1-(isocyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;methane.

Molecular Properties

• Compound Name: chloro(isocyano)methane;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[1-(isocyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;methane
• PubChem CID: 159549811
• Molecular Formula: C38H49ClF2N10O4S2
• Molecular Weight: 847.46 g/mol
• Exact Mass: 846.30
• IUPAC Name: chloro(isocyano)methane;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[1-(isocyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;methane
• SMILES: C.C.CC(=S)CC[C@H]1CN(c2ccc(N3C=NNCC3)c(F)c2)C(=O)O1.[C-]#[N+]CCl.[C-]#[N+]CN1CCN(c2ccc(N3C[C@H](CCC(C)=S)OC3=O)cc2F)C=N1
• InChI: InChI=1S/C18H20FN5O2S.C16H19FN4O2S.C2H2ClN.2CH4/c1-13(27)3-5-15-10-24(18(25)26-15)14-4-6-17(16(19)9-14)22-7-8-23(11-20-2)21-12-22;1-11(24)2-4-13-9-21(16(22)23-13)12-3-5-15(14(17)8-12)20-7-6-18-19-10-20;1-4-2-3;;/h4,6,9,12,15H,3,5,7-8,10-11H2,1H3;3,5,8,10,13,18H,2,4,6-7,9H2,1H3;2H2;2*1H4/t15-;13-;;;/m00.../s1
• InChIKey: MFGAEBFBNUZHAV-AUAOZTOYSA-N
• XLogP: 8.31
• TPSA: 114.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.46
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloro(isocyano)methane;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[1-(isocyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;methane?

The IUPAC name of chloro(isocyano)methane;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[1-(isocyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;methane (CID 159549811) is chloro(isocyano)methane;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[1-(isocyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;methane.

What is the SMILES notation for chloro(isocyano)methane;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[1-(isocyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;methane?

The canonical SMILES for chloro(isocyano)methane;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[1-(isocyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;methane is C.C.CC(=S)CC[C@H]1CN(c2ccc(N3C=NNCC3)c(F)c2)C(=O)O1.[C-]#[N+]CCl.[C-]#[N+]CN1CCN(c2ccc(N3C[C@H](CCC(C)=S)OC3=O)cc2F)C=N1.

What is the InChIKey of chloro(isocyano)methane;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[1-(isocyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;methane?

The InChIKey is MFGAEBFBNUZHAV-AUAOZTOYSA-N. The full InChI is InChI=1S/C18H20FN5O2S.C16H19FN4O2S.C2H2ClN.2CH4/c1-13(27)3-5-15-10-24(18(25)26-15)14-4-6-17(16(19)9-14)22-7-8-23(11-20-2)21-12-22;1-11(24)2-4-13-9-21(16(22)23-13)12-3-5-15(14(17)8-12)20-7-6-18-19-10-20;1-4-2-3;;/h4,6,9,12,15H,3,5,7-8,10-11H2,1H3;3,5,8,10,13,18H,2,4,6-7,9H2,1H3;2H2;2*1H4/t15-;13-;;;/m00.../s1.

What are the key properties of chloro(isocyano)methane;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[1-(isocyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;methane?

chloro(isocyano)methane;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[1-(isocyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;methane has a molecular weight of 847.46 g/mol, XLogP of 8.31, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for chloro(isocyano)methane;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[1-(isocyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;methane is sourced from PubChem (CID 159549811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).