2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole

C36H47Cl3F6N10O4 — CID 159441337

IUPAC2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESC.C.COc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)nc3C)CC2)ccc1Cl.Cc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C17H19ClF3N5O2.C13H16Cl2N2O2.C4H4F3N3.2CH4/c1-11-22-16(17(19,20)21)23-26(11)10-15(27)25-7-5-24(6-8-25)12-3-4-13(18)14(9-12)28-2;1-19-12-8-10(2-3-11(12)15)16-4-6-17(7-5-16)13(18)9-14;1-2-8-3(10-9-2)4(5,6)7;;/h3-4,9H,5-8,10H2,1-2H3;2-3,8H,4-7,9H2,1H3;1H3,(H,8,9,10);2*1H4
InChIKeyLSFDEZVZTFQSOX-UHFFFAOYSA-N
MW904.18 g/mol
LogP7.26
Rot. Bonds7

About 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole

2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 159441337) has the molecular formula C36H47Cl3F6N10O4 and a molecular weight of 904.18 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID159441337
Molecular FormulaC36H47Cl3F6N10O4
Molecular Weight904.18 g/mol
Exact Mass902.28
IUPAC Name2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESC.C.COc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)nc3C)CC2)ccc1Cl.Cc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C17H19ClF3N5O2.C13H16Cl2N2O2.C4H4F3N3.2CH4/c1-11-22-16(17(19,20)21)23-26(11)10-15(27)25-7-5-24(6-8-25)12-3-4-13(18)14(9-12)28-2;1-19-12-8-10(2-3-11(12)15)16-4-6-17(7-5-16)13(18)9-14;1-2-8-3(10-9-2)4(5,6)7;;/h3-4,9H,5-8,10H2,1-2H3;2-3,8H,4-7,9H2,1H3;1H3,(H,8,9,10);2*1H4
InChIKeyLSFDEZVZTFQSOX-UHFFFAOYSA-N
XLogP7.26
TPSA137.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.18
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole with MolForge

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Related Compounds

1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone
CID 57840629
2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 161584621
2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine
CID 157078044
2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine;methane
CID 159004618

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 159441337) is 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole is C.C.COc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)nc3C)CC2)ccc1Cl.Cc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is LSFDEZVZTFQSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5O2.C13H16Cl2N2O2.C4H4F3N3.2CH4/c1-11-22-16(17(19,20)21)23-26(11)10-15(27)25-7-5-24(6-8-25)12-3-4-13(18)14(9-12)28-2;1-19-12-8-10(2-3-11(12)15)16-4-6-17(7-5-16)13(18)9-14;1-2-8-3(10-9-2)4(5,6)7;;/h3-4,9H,5-8,10H2,1-2H3;2-3,8H,4-7,9H2,1H3;1H3,(H,8,9,10);2*1H4.
What are the key properties of 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 904.18 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone;methane;5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 159441337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).