1-[4-[4-(3-amino-1,2,4-triazol-1-yl)-6-chloropyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one

C16H12ClF3N6OS — CID 58154329

IUPAC1-[4-[4-(3-amino-1,2,4-triazol-1-yl)-6-chloropyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
SMILESNc1ncn(-c2cc(Cl)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n1
InChIInChI=1S/C16H12ClF3N6OS/c17-12-6-13(26-8-22-14(21)25-26)24-15(23-12)28-11-3-1-9(2-4-11)5-10(27)7-16(18,19)20/h1-4,6,8H,5,7H2,(H2,21,25)
InChIKeyHKGADRAGSHBKDI-UHFFFAOYSA-N
MW428.83 g/mol
LogP3.51
Rot. Bonds6

About 1-[4-[4-(3-amino-1,2,4-triazol-1-yl)-6-chloropyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one

1-[4-[4-(3-amino-1,2,4-triazol-1-yl)-6-chloropyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (PubChem CID 58154329) has the molecular formula C16H12ClF3N6OS and a molecular weight of 428.83 g/mol. Its IUPAC name is 1-[4-[4-(3-amino-1,2,4-triazol-1-yl)-6-chloropyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name1-[4-[4-(3-amino-1,2,4-triazol-1-yl)-6-chloropyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
PubChem CID58154329
Molecular FormulaC16H12ClF3N6OS
Molecular Weight428.83 g/mol
Exact Mass428.04
IUPAC Name1-[4-[4-(3-amino-1,2,4-triazol-1-yl)-6-chloropyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
SMILESNc1ncn(-c2cc(Cl)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n1
InChIInChI=1S/C16H12ClF3N6OS/c17-12-6-13(26-8-22-14(21)25-26)24-15(23-12)28-11-3-1-9(2-4-11)5-10(27)7-16(18,19)20/h1-4,6,8H,5,7H2,(H2,21,25)
InChIKeyHKGADRAGSHBKDI-UHFFFAOYSA-N
XLogP3.51
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-amino-1,2,4-triazol-1-yl)-6-chloropyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
The IUPAC name of 1-[4-[4-(3-amino-1,2,4-triazol-1-yl)-6-chloropyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (CID 58154329) is 1-[4-[4-(3-amino-1,2,4-triazol-1-yl)-6-chloropyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one.
What is the SMILES notation for 1-[4-[4-(3-amino-1,2,4-triazol-1-yl)-6-chloropyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
The canonical SMILES for 1-[4-[4-(3-amino-1,2,4-triazol-1-yl)-6-chloropyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is Nc1ncn(-c2cc(Cl)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n1.
What is the InChIKey of 1-[4-[4-(3-amino-1,2,4-triazol-1-yl)-6-chloropyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
The InChIKey is HKGADRAGSHBKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N6OS/c17-12-6-13(26-8-22-14(21)25-26)24-15(23-12)28-11-3-1-9(2-4-11)5-10(27)7-16(18,19)20/h1-4,6,8H,5,7H2,(H2,21,25).
What are the key properties of 1-[4-[4-(3-amino-1,2,4-triazol-1-yl)-6-chloropyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
1-[4-[4-(3-amino-1,2,4-triazol-1-yl)-6-chloropyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one has a molecular weight of 428.83 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-amino-1,2,4-triazol-1-yl)-6-chloropyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 58154329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).