2-[3-[[2-[2-(fluoromethyl)phenyl]quinazolin-4-yl]amino]-1H-1,2,4-triazol-5-yl]acetonitrile

C19H14FN7 — CID 70839651

IUPAC2-[3-[[2-[2-(fluoromethyl)phenyl]quinazolin-4-yl]amino]-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESN#CCc1nc(Nc2nc(-c3ccccc3CF)nc3ccccc23)n[nH]1
InChIInChI=1S/C19H14FN7/c20-11-12-5-1-2-6-13(12)17-22-15-8-4-3-7-14(15)18(24-17)25-19-23-16(9-10-21)26-27-19/h1-8H,9,11H2,(H2,22,23,24,25,26,27)
InChIKeyRYMHHUQGHGBARF-UHFFFAOYSA-N
MW359.37 g/mol
LogP3.69
Rot. Bonds5

About 2-[3-[[2-[2-(fluoromethyl)phenyl]quinazolin-4-yl]amino]-1H-1,2,4-triazol-5-yl]acetonitrile

2-[3-[[2-[2-(fluoromethyl)phenyl]quinazolin-4-yl]amino]-1H-1,2,4-triazol-5-yl]acetonitrile (PubChem CID 70839651) has the molecular formula C19H14FN7 and a molecular weight of 359.37 g/mol. Its IUPAC name is 2-[3-[[2-[2-(fluoromethyl)phenyl]quinazolin-4-yl]amino]-1H-1,2,4-triazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[[2-[2-(fluoromethyl)phenyl]quinazolin-4-yl]amino]-1H-1,2,4-triazol-5-yl]acetonitrile
PubChem CID70839651
Molecular FormulaC19H14FN7
Molecular Weight359.37 g/mol
Exact Mass359.13
IUPAC Name2-[3-[[2-[2-(fluoromethyl)phenyl]quinazolin-4-yl]amino]-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESN#CCc1nc(Nc2nc(-c3ccccc3CF)nc3ccccc23)n[nH]1
InChIInChI=1S/C19H14FN7/c20-11-12-5-1-2-6-13(12)17-22-15-8-4-3-7-14(15)18(24-17)25-19-23-16(9-10-21)26-27-19/h1-8H,9,11H2,(H2,22,23,24,25,26,27)
InChIKeyRYMHHUQGHGBARF-UHFFFAOYSA-N
XLogP3.69
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[2-(fluoromethyl)phenyl]quinazolin-4-yl]amino]-1H-1,2,4-triazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-[[2-[2-(fluoromethyl)phenyl]quinazolin-4-yl]amino]-1H-1,2,4-triazol-5-yl]acetonitrile (CID 70839651) is 2-[3-[[2-[2-(fluoromethyl)phenyl]quinazolin-4-yl]amino]-1H-1,2,4-triazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-[[2-[2-(fluoromethyl)phenyl]quinazolin-4-yl]amino]-1H-1,2,4-triazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-[[2-[2-(fluoromethyl)phenyl]quinazolin-4-yl]amino]-1H-1,2,4-triazol-5-yl]acetonitrile is N#CCc1nc(Nc2nc(-c3ccccc3CF)nc3ccccc23)n[nH]1.
What is the InChIKey of 2-[3-[[2-[2-(fluoromethyl)phenyl]quinazolin-4-yl]amino]-1H-1,2,4-triazol-5-yl]acetonitrile?
The InChIKey is RYMHHUQGHGBARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN7/c20-11-12-5-1-2-6-13(12)17-22-15-8-4-3-7-14(15)18(24-17)25-19-23-16(9-10-21)26-27-19/h1-8H,9,11H2,(H2,22,23,24,25,26,27).
What are the key properties of 2-[3-[[2-[2-(fluoromethyl)phenyl]quinazolin-4-yl]amino]-1H-1,2,4-triazol-5-yl]acetonitrile?
2-[3-[[2-[2-(fluoromethyl)phenyl]quinazolin-4-yl]amino]-1H-1,2,4-triazol-5-yl]acetonitrile has a molecular weight of 359.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[2-(fluoromethyl)phenyl]quinazolin-4-yl]amino]-1H-1,2,4-triazol-5-yl]acetonitrile is sourced from PubChem (CID 70839651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).