4-(5-methylthiophen-2-yl)-3-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C21H18F3N5S — CID 164620088

IUPAC4-(5-methylthiophen-2-yl)-3-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCCC(F)(F)F)c2)s1
InChIInChI=1S/C21H18F3N5S/c1-13-3-4-18(30-13)17-9-14-10-26-20-16(5-7-25-20)19(14)29(17)15-11-27-28(12-15)8-2-6-21(22,23)24/h3-5,7,9-12H,2,6,8H2,1H3,(H,25,26)
InChIKeyAZAPSIXZKHNJTO-UHFFFAOYSA-N
MW429.47 g/mol
LogP6.08
Rot. Bonds5

About 4-(5-methylthiophen-2-yl)-3-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

4-(5-methylthiophen-2-yl)-3-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 164620088) has the molecular formula C21H18F3N5S and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)-3-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name4-(5-methylthiophen-2-yl)-3-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID164620088
Molecular FormulaC21H18F3N5S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name4-(5-methylthiophen-2-yl)-3-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCCC(F)(F)F)c2)s1
InChIInChI=1S/C21H18F3N5S/c1-13-3-4-18(30-13)17-9-14-10-26-20-16(5-7-25-20)19(14)29(17)15-11-27-28(12-15)8-2-6-21(22,23)24/h3-5,7,9-12H,2,6,8H2,1H3,(H,25,26)
InChIKeyAZAPSIXZKHNJTO-UHFFFAOYSA-N
XLogP6.08
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophen-2-yl)-3-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 4-(5-methylthiophen-2-yl)-3-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 164620088) is 4-(5-methylthiophen-2-yl)-3-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 4-(5-methylthiophen-2-yl)-3-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 4-(5-methylthiophen-2-yl)-3-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is Cc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCCC(F)(F)F)c2)s1.
What is the InChIKey of 4-(5-methylthiophen-2-yl)-3-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is AZAPSIXZKHNJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5S/c1-13-3-4-18(30-13)17-9-14-10-26-20-16(5-7-25-20)19(14)29(17)15-11-27-28(12-15)8-2-6-21(22,23)24/h3-5,7,9-12H,2,6,8H2,1H3,(H,25,26).
What are the key properties of 4-(5-methylthiophen-2-yl)-3-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
4-(5-methylthiophen-2-yl)-3-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 429.47 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-2-yl)-3-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 164620088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).