4-[(7R)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile

C19H11F4N5 — CID 135767645

IUPAC4-[(7R)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C=C(c3ccc(F)cc3)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C19H11F4N5/c20-14-7-5-12(6-8-14)15-9-16(13-3-1-11(10-24)2-4-13)28-18(25-15)26-17(27-28)19(21,22)23/h1-9,16H,(H,25,26,27)/t16-/m1/s1
InChIKeyDQSADJQFQKEFKN-MRXNPFEDSA-N
MW385.32 g/mol
LogP4.36
Rot. Bonds2

About 4-[(7R)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile

4-[(7R)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (PubChem CID 135767645) has the molecular formula C19H11F4N5 and a molecular weight of 385.32 g/mol. Its IUPAC name is 4-[(7R)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[(7R)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
PubChem CID135767645
Molecular FormulaC19H11F4N5
Molecular Weight385.32 g/mol
Exact Mass385.10
IUPAC Name4-[(7R)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C=C(c3ccc(F)cc3)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C19H11F4N5/c20-14-7-5-12(6-8-14)15-9-16(13-3-1-11(10-24)2-4-13)28-18(25-15)26-17(27-28)19(21,22)23/h1-9,16H,(H,25,26,27)/t16-/m1/s1
InChIKeyDQSADJQFQKEFKN-MRXNPFEDSA-N
XLogP4.36
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[(7R)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (CID 135767645) is 4-[(7R)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[(7R)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[(7R)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile is N#Cc1ccc([C@H]2C=C(c3ccc(F)cc3)Nc3nc(C(F)(F)F)nn32)cc1.
What is the InChIKey of 4-[(7R)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The InChIKey is DQSADJQFQKEFKN-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H11F4N5/c20-14-7-5-12(6-8-14)15-9-16(13-3-1-11(10-24)2-4-13)28-18(25-15)26-17(27-28)19(21,22)23/h1-9,16H,(H,25,26,27)/t16-/m1/s1.
What are the key properties of 4-[(7R)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
4-[(7R)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile has a molecular weight of 385.32 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 135767645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).