5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine

C17H11F3N6OS — CID 1046849

IUPAC5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-n2nnnc2-c2cnc(-c3cccs3)nc2C(F)(F)F)cc1
InChIInChI=1S/C17H11F3N6OS/c1-27-11-6-4-10(5-7-11)26-16(23-24-25-26)12-9-21-15(13-3-2-8-28-13)22-14(12)17(18,19)20/h2-9H,1H3
InChIKeyCYKAJNLXDSBVKP-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.88
Rot. Bonds4

About 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine

5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine (PubChem CID 1046849) has the molecular formula C17H11F3N6OS and a molecular weight of 404.38 g/mol. Its IUPAC name is 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine
PubChem CID1046849
Molecular FormulaC17H11F3N6OS
Molecular Weight404.38 g/mol
Exact Mass404.07
IUPAC Name5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-n2nnnc2-c2cnc(-c3cccs3)nc2C(F)(F)F)cc1
InChIInChI=1S/C17H11F3N6OS/c1-27-11-6-4-10(5-7-11)26-16(23-24-25-26)12-9-21-15(13-3-2-8-28-13)22-14(12)17(18,19)20/h2-9H,1H3
InChIKeyCYKAJNLXDSBVKP-UHFFFAOYSA-N
XLogP3.88
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine (CID 1046849) is 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine is COc1ccc(-n2nnnc2-c2cnc(-c3cccs3)nc2C(F)(F)F)cc1.
What is the InChIKey of 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine?
The InChIKey is CYKAJNLXDSBVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6OS/c1-27-11-6-4-10(5-7-11)26-16(23-24-25-26)12-9-21-15(13-3-2-8-28-13)22-14(12)17(18,19)20/h2-9H,1H3.
What are the key properties of 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine?
5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine has a molecular weight of 404.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 1046849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).