1-[4-[4-chloro-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one

C16H12ClF3N6OS — CID 58154335

IUPAC1-[4-[4-chloro-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
SMILESO=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ncn[nH]3)n2)cc1)CC(F)(F)F
InChIInChI=1S/C16H12ClF3N6OS/c17-12-6-13(24-14-21-8-22-26-14)25-15(23-12)28-11-3-1-9(2-4-11)5-10(27)7-16(18,19)20/h1-4,6,8H,5,7H2,(H2,21,22,23,24,25,26)
InChIKeyWNQZTTSPGWQTMM-UHFFFAOYSA-N
MW428.83 g/mol
LogP4.21
Rot. Bonds7

About 1-[4-[4-chloro-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one

1-[4-[4-chloro-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (PubChem CID 58154335) has the molecular formula C16H12ClF3N6OS and a molecular weight of 428.83 g/mol. Its IUPAC name is 1-[4-[4-chloro-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name1-[4-[4-chloro-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
PubChem CID58154335
Molecular FormulaC16H12ClF3N6OS
Molecular Weight428.83 g/mol
Exact Mass428.04
IUPAC Name1-[4-[4-chloro-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
SMILESO=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ncn[nH]3)n2)cc1)CC(F)(F)F
InChIInChI=1S/C16H12ClF3N6OS/c17-12-6-13(24-14-21-8-22-26-14)25-15(23-12)28-11-3-1-9(2-4-11)5-10(27)7-16(18,19)20/h1-4,6,8H,5,7H2,(H2,21,22,23,24,25,26)
InChIKeyWNQZTTSPGWQTMM-UHFFFAOYSA-N
XLogP4.21
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
The IUPAC name of 1-[4-[4-chloro-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (CID 58154335) is 1-[4-[4-chloro-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one.
What is the SMILES notation for 1-[4-[4-chloro-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
The canonical SMILES for 1-[4-[4-chloro-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is O=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ncn[nH]3)n2)cc1)CC(F)(F)F.
What is the InChIKey of 1-[4-[4-chloro-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
The InChIKey is WNQZTTSPGWQTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N6OS/c17-12-6-13(24-14-21-8-22-26-14)25-15(23-12)28-11-3-1-9(2-4-11)5-10(27)7-16(18,19)20/h1-4,6,8H,5,7H2,(H2,21,22,23,24,25,26).
What are the key properties of 1-[4-[4-chloro-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?
1-[4-[4-chloro-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one has a molecular weight of 428.83 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 58154335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).