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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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).