2-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole

C16H10ClN5S — CID 46865186

IUPAC2-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
SMILESClc1cc(-c2nc(-c3ccccc3)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C16H10ClN5S/c17-12-8-11(6-7-18-12)16-21-13(10-4-2-1-3-5-10)14(23-16)15-19-9-20-22-15/h1-9H,(H,19,20,22)
InChIKeyYLDRFVCCDHDBGW-UHFFFAOYSA-N
MW339.81 g/mol
LogP4.31
Rot. Bonds3

About 2-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole

2-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole (PubChem CID 46865186) has the molecular formula C16H10ClN5S and a molecular weight of 339.81 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
PubChem CID46865186
Molecular FormulaC16H10ClN5S
Molecular Weight339.81 g/mol
Exact Mass339.03
IUPAC Name2-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
SMILESClc1cc(-c2nc(-c3ccccc3)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C16H10ClN5S/c17-12-8-11(6-7-18-12)16-21-13(10-4-2-1-3-5-10)14(23-16)15-19-9-20-22-15/h1-9H,(H,19,20,22)
InChIKeyYLDRFVCCDHDBGW-UHFFFAOYSA-N
XLogP4.31
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole (CID 46865186) is 2-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole is Clc1cc(-c2nc(-c3ccccc3)c(-c3ncn[nH]3)s2)ccn1.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The InChIKey is YLDRFVCCDHDBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN5S/c17-12-8-11(6-7-18-12)16-21-13(10-4-2-1-3-5-10)14(23-16)15-19-9-20-22-15/h1-9H,(H,19,20,22).
What are the key properties of 2-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
2-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole has a molecular weight of 339.81 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole is sourced from PubChem (CID 46865186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).