7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C20H17BrClN5OS — CID 3687969

IUPAC7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2cccc(Br)c2)n2nc(SCc3ccccc3Cl)nc2N1
InChIInChI=1S/C20H17BrClN5OS/c1-11-16(18(23)28)17(12-6-4-7-14(21)9-12)27-19(24-11)25-20(26-27)29-10-13-5-2-3-8-15(13)22/h2-9,17H,10H2,1H3,(H2,23,28)(H,24,25,26)
InChIKeyCEZLFMTTYMPYAT-UHFFFAOYSA-N
MW490.81 g/mol
LogP4.76
Rot. Bonds5

About 7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3687969) has the molecular formula C20H17BrClN5OS and a molecular weight of 490.81 g/mol. Its IUPAC name is 7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3687969
Molecular FormulaC20H17BrClN5OS
Molecular Weight490.81 g/mol
Exact Mass489.00
IUPAC Name7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2cccc(Br)c2)n2nc(SCc3ccccc3Cl)nc2N1
InChIInChI=1S/C20H17BrClN5OS/c1-11-16(18(23)28)17(12-6-4-7-14(21)9-12)27-19(24-11)25-20(26-27)29-10-13-5-2-3-8-15(13)22/h2-9,17H,10H2,1H3,(H2,23,28)(H,24,25,26)
InChIKeyCEZLFMTTYMPYAT-UHFFFAOYSA-N
XLogP4.76
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.81
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3687969) is 7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2cccc(Br)c2)n2nc(SCc3ccccc3Cl)nc2N1.
What is the InChIKey of 7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CEZLFMTTYMPYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN5OS/c1-11-16(18(23)28)17(12-6-4-7-14(21)9-12)27-19(24-11)25-20(26-27)29-10-13-5-2-3-8-15(13)22/h2-9,17H,10H2,1H3,(H2,23,28)(H,24,25,26).
What are the key properties of 7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 490.81 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3687969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).