2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-7-methylsulfanylimidazo[1,2-a]pyrimidine

C18H15F3N6OS — CID 171521967

IUPAC2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-7-methylsulfanylimidazo[1,2-a]pyrimidine
SMILESCOc1ccc(Cn2nc(C(F)(F)F)nc2-c2cn3ccc(SC)nc3n2)cc1
InChIInChI=1S/C18H15F3N6OS/c1-28-12-5-3-11(4-6-12)9-27-15(24-16(25-27)18(19,20)21)13-10-26-8-7-14(29-2)23-17(26)22-13/h3-8,10H,9H2,1-2H3
InChIKeyRFIQBSCDTUCLRS-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.79
Rot. Bonds5

About 2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-7-methylsulfanylimidazo[1,2-a]pyrimidine

2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-7-methylsulfanylimidazo[1,2-a]pyrimidine (PubChem CID 171521967) has the molecular formula C18H15F3N6OS and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-7-methylsulfanylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-7-methylsulfanylimidazo[1,2-a]pyrimidine
PubChem CID171521967
Molecular FormulaC18H15F3N6OS
Molecular Weight420.42 g/mol
Exact Mass420.10
IUPAC Name2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-7-methylsulfanylimidazo[1,2-a]pyrimidine
SMILESCOc1ccc(Cn2nc(C(F)(F)F)nc2-c2cn3ccc(SC)nc3n2)cc1
InChIInChI=1S/C18H15F3N6OS/c1-28-12-5-3-11(4-6-12)9-27-15(24-16(25-27)18(19,20)21)13-10-26-8-7-14(29-2)23-17(26)22-13/h3-8,10H,9H2,1-2H3
InChIKeyRFIQBSCDTUCLRS-UHFFFAOYSA-N
XLogP3.79
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-7-methylsulfanylimidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-7-methylsulfanylimidazo[1,2-a]pyrimidine (CID 171521967) is 2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-7-methylsulfanylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-7-methylsulfanylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-7-methylsulfanylimidazo[1,2-a]pyrimidine is COc1ccc(Cn2nc(C(F)(F)F)nc2-c2cn3ccc(SC)nc3n2)cc1.
What is the InChIKey of 2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-7-methylsulfanylimidazo[1,2-a]pyrimidine?
The InChIKey is RFIQBSCDTUCLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6OS/c1-28-12-5-3-11(4-6-12)9-27-15(24-16(25-27)18(19,20)21)13-10-26-8-7-14(29-2)23-17(26)22-13/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-7-methylsulfanylimidazo[1,2-a]pyrimidine?
2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-7-methylsulfanylimidazo[1,2-a]pyrimidine has a molecular weight of 420.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-7-methylsulfanylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 171521967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).