2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol

C17H16FN7O — CID 166971585

IUPAC2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol
SMILESCc1nnn(-c2ccc(-c3cnc(/C=C4\CCC[C@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C17H16FN7O/c1-10-20-24-25(23-10)12-5-6-13(16(26)8-12)15-9-19-17(22-21-15)7-11-3-2-4-14(11)18/h5-9,14,26H,2-4H2,1H3/b11-7+/t14-/m1/s1
InChIKeyDRVUPKMQWKAGQB-DPQIITEBSA-N
MW353.36 g/mol
LogP2.43
Rot. Bonds3

About 2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol

2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol (PubChem CID 166971585) has the molecular formula C17H16FN7O and a molecular weight of 353.36 g/mol. Its IUPAC name is 2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol.

Molecular Properties

Compound Name2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol
PubChem CID166971585
Molecular FormulaC17H16FN7O
Molecular Weight353.36 g/mol
Exact Mass353.14
IUPAC Name2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol
SMILESCc1nnn(-c2ccc(-c3cnc(/C=C4\CCC[C@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C17H16FN7O/c1-10-20-24-25(23-10)12-5-6-13(16(26)8-12)15-9-19-17(22-21-15)7-11-3-2-4-14(11)18/h5-9,14,26H,2-4H2,1H3/b11-7+/t14-/m1/s1
InChIKeyDRVUPKMQWKAGQB-DPQIITEBSA-N
XLogP2.43
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-B][1,2,4]triazin-3-Yl]methyl]phenol
CID 11324689
2-Methyl-5-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-phenol
CID 9794758
2-Methyl-5-(5-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-phenol
CID 9859850
2-Methyl-5-(6-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-phenol
CID 10131256
5-(5,6-Dimethyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-2-methyl-phenol
CID 10199254
4-[(6-Phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol
CID 11381132
US9884868, Example 248''
CID 136215328
2-[6-[Methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol
CID 139536604
3-[[6-[(4-Fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]amino]phenol
CID 134804986
3-[[6-(4-Fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]amino]phenol
CID 134809360
2-Imidazo[1,2-b]pyridazin-3-ylphenol
CID 136013476
2-Methyl-5-(7-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-phenol
CID 10198953

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol?
The IUPAC name of 2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol (CID 166971585) is 2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol.
What is the SMILES notation for 2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol?
The canonical SMILES for 2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol is Cc1nnn(-c2ccc(-c3cnc(/C=C4\CCC[C@H]4F)nn3)c(O)c2)n1.
What is the InChIKey of 2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol?
The InChIKey is DRVUPKMQWKAGQB-DPQIITEBSA-N. The full InChI is InChI=1S/C17H16FN7O/c1-10-20-24-25(23-10)12-5-6-13(16(26)8-12)15-9-19-17(22-21-15)7-11-3-2-4-14(11)18/h5-9,14,26H,2-4H2,1H3/b11-7+/t14-/m1/s1.
What are the key properties of 2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol?
2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol has a molecular weight of 353.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol is sourced from PubChem (CID 166971585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).