6-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

C22H18F3N5O3S — CID 3594585

IUPAC6-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCOc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H18F3N5O3S/c1-33-17-7-3-6-16(11-17)30-18(9-15-10-19(31)27-20(32)26-15)28-29-21(30)34-12-13-4-2-5-14(8-13)22(23,24)25/h2-8,10-11H,9,12H2,1H3,(H2,26,27,31,32)
InChIKeyDBVVPTQANKAZQD-UHFFFAOYSA-N
MW489.48 g/mol
LogP3.55
Rot. Bonds7

About 6-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

6-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 3594585) has the molecular formula C22H18F3N5O3S and a molecular weight of 489.48 g/mol. Its IUPAC name is 6-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID3594585
Molecular FormulaC22H18F3N5O3S
Molecular Weight489.48 g/mol
Exact Mass489.11
IUPAC Name6-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCOc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H18F3N5O3S/c1-33-17-7-3-6-16(11-17)30-18(9-15-10-19(31)27-20(32)26-15)28-29-21(30)34-12-13-4-2-5-14(8-13)22(23,24)25/h2-8,10-11H,9,12H2,1H3,(H2,26,27,31,32)
InChIKeyDBVVPTQANKAZQD-UHFFFAOYSA-N
XLogP3.55
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 3594585) is 6-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 6-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is DBVVPTQANKAZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3S/c1-33-17-7-3-6-16(11-17)30-18(9-15-10-19(31)27-20(32)26-15)28-29-21(30)34-12-13-4-2-5-14(8-13)22(23,24)25/h2-8,10-11H,9,12H2,1H3,(H2,26,27,31,32).
What are the key properties of 6-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 489.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3594585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).