5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile

C18H14F3N7 — CID 122478987

IUPAC5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(N2CCCC2)nc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H14F3N7/c19-18(20,21)12-5-3-11(4-6-12)17-23-13(16-14(10-22)25-27-26-16)9-15(24-17)28-7-1-2-8-28/h3-6,9H,1-2,7-8H2,(H,25,26,27)
InChIKeyPQXHLKXMEQXZMV-UHFFFAOYSA-N
MW385.35 g/mol
LogP3.42
Rot. Bonds3

About 5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile

5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478987) has the molecular formula C18H14F3N7 and a molecular weight of 385.35 g/mol. Its IUPAC name is 5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile
PubChem CID122478987
Molecular FormulaC18H14F3N7
Molecular Weight385.35 g/mol
Exact Mass385.13
IUPAC Name5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(N2CCCC2)nc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H14F3N7/c19-18(20,21)12-5-3-11(4-6-12)17-23-13(16-14(10-22)25-27-26-16)9-15(24-17)28-7-1-2-8-28/h3-6,9H,1-2,7-8H2,(H,25,26,27)
InChIKeyPQXHLKXMEQXZMV-UHFFFAOYSA-N
XLogP3.42
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile
CID 137146927
5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122478365
5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile
CID 122478416
1-[6-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-one
CID 56767373
5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477902
5-[1-[3-(trifluoromethyl)phenyl]indol-6-yl]-2H-triazole-4-carbonitrile
CID 122478931
5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile
CID 122478908
5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478531
5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447313
5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile
CID 122478112
5-[3-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479489
4-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 174550371

Frequently Asked Questions

What is the IUPAC name of 5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile (CID 122478987) is 5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(N2CCCC2)nc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile?
The InChIKey is PQXHLKXMEQXZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N7/c19-18(20,21)12-5-3-11(4-6-12)17-23-13(16-14(10-22)25-27-26-16)9-15(24-17)28-7-1-2-8-28/h3-6,9H,1-2,7-8H2,(H,25,26,27).
What are the key properties of 5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile?
5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 385.35 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).