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

C19H13ClF3N5OS — CID 86711941

IUPAC2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1ccnc(Cl)c1
InChIInChI=1S/C19H13ClF3N5OS/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/h2-8,10H,9H2,1H3
InChIKeyMXUXIMRWXPQAHW-UHFFFAOYSA-N
MW451.86 g/mol
LogP5.37
Rot. Bonds5

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

2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole (PubChem CID 86711941) has the molecular formula C19H13ClF3N5OS and a molecular weight of 451.86 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
PubChem CID86711941
Molecular FormulaC19H13ClF3N5OS
Molecular Weight451.86 g/mol
Exact Mass451.05
IUPAC Name2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1ccnc(Cl)c1
InChIInChI=1S/C19H13ClF3N5OS/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/h2-8,10H,9H2,1H3
InChIKeyMXUXIMRWXPQAHW-UHFFFAOYSA-N
XLogP5.37
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.86
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
The IUPAC name of 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole (CID 86711941) is 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
The canonical SMILES for 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole is Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1ccnc(Cl)c1.
What is the InChIKey of 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
The InChIKey is MXUXIMRWXPQAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5OS/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/h2-8,10H,9H2,1H3.
What are the key properties of 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole has a molecular weight of 451.86 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole is sourced from PubChem (CID 86711941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).