2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H21FN6OS — CID 5064556

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C25H21FN6OS/c1-16-21(23(33)29-19-8-3-2-4-9-19)22(17-11-13-27-14-12-17)32-24(28-16)30-25(31-32)34-15-18-7-5-6-10-20(18)26/h2-14,22H,15H2,1H3,(H,29,33)(H,28,30,31)
InChIKeyHWUWLWMYRLVEOJ-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.03
Rot. Bonds6

About 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 5064556) has the molecular formula C25H21FN6OS and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID5064556
Molecular FormulaC25H21FN6OS
Molecular Weight472.55 g/mol
Exact Mass472.15
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C25H21FN6OS/c1-16-21(23(33)29-19-8-3-2-4-9-19)22(17-11-13-27-14-12-17)32-24(28-16)30-25(31-32)34-15-18-7-5-6-10-20(18)26/h2-14,22H,15H2,1H3,(H,29,33)(H,28,30,31)
InChIKeyHWUWLWMYRLVEOJ-UHFFFAOYSA-N
XLogP5.03
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 5064556) is 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)n2nc(SCc3ccccc3F)nc2N1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is HWUWLWMYRLVEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6OS/c1-16-21(23(33)29-19-8-3-2-4-9-19)22(17-11-13-27-14-12-17)32-24(28-16)30-25(31-32)34-15-18-7-5-6-10-20(18)26/h2-14,22H,15H2,1H3,(H,29,33)(H,28,30,31).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 5064556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).