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

C20H17ClFN5OS — CID 3642405

IUPAC7-(2-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccccc2Cl)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C20H17ClFN5OS/c1-11-16(18(23)28)17(13-7-3-4-8-14(13)21)27-19(24-11)25-20(26-27)29-10-12-6-2-5-9-15(12)22/h2-9,17H,10H2,1H3,(H2,23,28)(H,24,25,26)
InChIKeyXDPGFVIUMIDFTN-UHFFFAOYSA-N
MW429.91 g/mol
LogP4.14
Rot. Bonds5

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

7-(2-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3642405) has the molecular formula C20H17ClFN5OS and a molecular weight of 429.91 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(2-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3642405
Molecular FormulaC20H17ClFN5OS
Molecular Weight429.91 g/mol
Exact Mass429.08
IUPAC Name7-(2-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccccc2Cl)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C20H17ClFN5OS/c1-11-16(18(23)28)17(13-7-3-4-8-14(13)21)27-19(24-11)25-20(26-27)29-10-12-6-2-5-9-15(12)22/h2-9,17H,10H2,1H3,(H2,23,28)(H,24,25,26)
InChIKeyXDPGFVIUMIDFTN-UHFFFAOYSA-N
XLogP4.14
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(2-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3642405) is 7-(2-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(2-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(2-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2ccccc2Cl)n2nc(SCc3ccccc3F)nc2N1.
What is the InChIKey of 7-(2-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is XDPGFVIUMIDFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5OS/c1-11-16(18(23)28)17(13-7-3-4-8-14(13)21)27-19(24-11)25-20(26-27)29-10-12-6-2-5-9-15(12)22/h2-9,17H,10H2,1H3,(H2,23,28)(H,24,25,26).
What are the key properties of 7-(2-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(2-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 429.91 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3642405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).