2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole

C38H27Cl3F6N10O2S2 — CID 157080568

IUPAC2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)n[nH]1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1ccnc(Cl)c1.ClCc1ccnc(Cl)c1
InChIInChI=1S/C19H13ClF3N5OS.C13H9F3N4OS.C6H5Cl2N/c1-11-25-17(27-28(11)9-12-6-7-24-16(20)8-12)18-26-15(10-30-18)13-2-4-14(5-3-13)29-19(21,22)23;1-7-17-11(20-19-7)12-18-10(6-22-12)8-2-4-9(5-3-8)21-13(14,15)16;7-4-5-1-2-9-6(8)3-5/h2-8,10H,9H2,1H3;2-6H,1H3,(H,17,19,20);1-3H,4H2
InChIKeyADMMANQSALHLCD-UHFFFAOYSA-N
MW940.18 g/mol
LogP11.65
Rot. Bonds9

About 2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole

2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole (PubChem CID 157080568) has the molecular formula C38H27Cl3F6N10O2S2 and a molecular weight of 940.18 g/mol. Its IUPAC name is 2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
PubChem CID157080568
Molecular FormulaC38H27Cl3F6N10O2S2
Molecular Weight940.18 g/mol
Exact Mass938.07
IUPAC Name2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)n[nH]1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1ccnc(Cl)c1.ClCc1ccnc(Cl)c1
InChIInChI=1S/C19H13ClF3N5OS.C13H9F3N4OS.C6H5Cl2N/c1-11-25-17(27-28(11)9-12-6-7-24-16(20)8-12)18-26-15(10-30-18)13-2-4-14(5-3-13)29-19(21,22)23;1-7-17-11(20-19-7)12-18-10(6-22-12)8-2-4-9(5-3-8)21-13(14,15)16;7-4-5-1-2-9-6(8)3-5/h2-8,10H,9H2,1H3;2-6H,1H3,(H,17,19,20);1-3H,4H2
InChIKeyADMMANQSALHLCD-UHFFFAOYSA-N
XLogP11.65
TPSA142.30 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.18
LogP ≤ 511.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole with MolForge

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Related Compounds

2-(1-((2-chloropyridin-4-yl)methyl)-5-methyl-1H-1,2,4-triazol-3-yl)-4-(4-(trifluoromethoxy)phenyl)thiazole
CID 86711941
2-(5-methyl-1-((2-(4-methylpiperazin-1-yl)pyridin-4-yl)methyl)-1H-1,2,4-triazol-3-yl)-4-(4-(trifluoromethoxy)phenyl)thiazole
CID 86711942
2-[1-[(2-Chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;1-methylpiperazine
CID 159535375

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
The IUPAC name of 2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole (CID 157080568) is 2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole is Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)n[nH]1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1ccnc(Cl)c1.ClCc1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
The InChIKey is ADMMANQSALHLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5OS.C13H9F3N4OS.C6H5Cl2N/c1-11-25-17(27-28(11)9-12-6-7-24-16(20)8-12)18-26-15(10-30-18)13-2-4-14(5-3-13)29-19(21,22)23;1-7-17-11(20-19-7)12-18-10(6-22-12)8-2-4-9(5-3-8)21-13(14,15)16;7-4-5-1-2-9-6(8)3-5/h2-8,10H,9H2,1H3;2-6H,1H3,(H,17,19,20);1-3H,4H2.
What are the key properties of 2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole has a molecular weight of 940.18 g/mol, XLogP of 11.65, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole is sourced from PubChem (CID 157080568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).