1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one

C20H16ClN5OS — CID 58094967

IUPAC1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(-c2nc(-c3ccccc3Cl)c(-c3ncn[nH]3)s2)c(C)cn1
InChIInChI=1S/C20H16ClN5OS/c1-11-9-22-13(7-12(2)27)8-15(11)20-25-17(14-5-3-4-6-16(14)21)18(28-20)19-23-10-24-26-19/h3-6,8-10H,7H2,1-2H3,(H,23,24,26)
InChIKeyKLDNYJIVDMGDTI-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.75
Rot. Bonds5

About 1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one

1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one (PubChem CID 58094967) has the molecular formula C20H16ClN5OS and a molecular weight of 409.90 g/mol. Its IUPAC name is 1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one
PubChem CID58094967
Molecular FormulaC20H16ClN5OS
Molecular Weight409.90 g/mol
Exact Mass409.08
IUPAC Name1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(-c2nc(-c3ccccc3Cl)c(-c3ncn[nH]3)s2)c(C)cn1
InChIInChI=1S/C20H16ClN5OS/c1-11-9-22-13(7-12(2)27)8-15(11)20-25-17(14-5-3-4-6-16(14)21)18(28-20)19-23-10-24-26-19/h3-6,8-10H,7H2,1-2H3,(H,23,24,26)
InChIKeyKLDNYJIVDMGDTI-UHFFFAOYSA-N
XLogP4.75
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one
CID 58094963
4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
CID 58095002
4-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
CID 68095495
4-[(4-chlorophenyl)methyl]-2-(2-fluoro-4-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
CID 68095953
1-[4-[4-[(4-chlorophenyl)-(3,3-difluoroazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one
CID 161761683
1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one
CID 159901748
2-(2-chloro-4-pyridinyl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
CID 46865186
4-(2-chlorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
CID 46865512
4-chloro-3-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzaldehyde
CID 58094771
1-[4-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one
CID 58094843
1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one
CID 58094887
2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
CID 58094959

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one?
The IUPAC name of 1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one (CID 58094967) is 1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one?
The canonical SMILES for 1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one is CC(=O)Cc1cc(-c2nc(-c3ccccc3Cl)c(-c3ncn[nH]3)s2)c(C)cn1.
What is the InChIKey of 1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one?
The InChIKey is KLDNYJIVDMGDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5OS/c1-11-9-22-13(7-12(2)27)8-15(11)20-25-17(14-5-3-4-6-16(14)21)18(28-20)19-23-10-24-26-19/h3-6,8-10H,7H2,1-2H3,(H,23,24,26).
What are the key properties of 1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one?
1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one has a molecular weight of 409.90 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one is sourced from PubChem (CID 58094967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).