1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine

C19H16F2N6 — CID 59797383

IUPAC1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
SMILESCNCc1nc(-c2cc3c(/C=C/c4cccc(F)c4)n[nH]c3cc2F)n[nH]1
InChIInChI=1S/C19H16F2N6/c1-22-10-18-23-19(27-26-18)13-8-14-16(24-25-17(14)9-15(13)21)6-5-11-3-2-4-12(20)7-11/h2-9,22H,10H2,1H3,(H,24,25)(H,23,26,27)/b6-5+
InChIKeyTTXAOFHUCBRYHW-AATRIKPKSA-N
MW366.38 g/mol
LogP3.52
Rot. Bonds5

About 1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine

1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine (PubChem CID 59797383) has the molecular formula C19H16F2N6 and a molecular weight of 366.38 g/mol. Its IUPAC name is 1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
PubChem CID59797383
Molecular FormulaC19H16F2N6
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
SMILESCNCc1nc(-c2cc3c(/C=C/c4cccc(F)c4)n[nH]c3cc2F)n[nH]1
InChIInChI=1S/C19H16F2N6/c1-22-10-18-23-19(27-26-18)13-8-14-16(24-25-17(14)9-15(13)21)6-5-11-3-2-4-12(20)7-11/h2-9,22H,10H2,1H3,(H,24,25)(H,23,26,27)/b6-5+
InChIKeyTTXAOFHUCBRYHW-AATRIKPKSA-N
XLogP3.52
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine (CID 59797383) is 1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine is CNCc1nc(-c2cc3c(/C=C/c4cccc(F)c4)n[nH]c3cc2F)n[nH]1.
What is the InChIKey of 1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine?
The InChIKey is TTXAOFHUCBRYHW-AATRIKPKSA-N. The full InChI is InChI=1S/C19H16F2N6/c1-22-10-18-23-19(27-26-18)13-8-14-16(24-25-17(14)9-15(13)21)6-5-11-3-2-4-12(20)7-11/h2-9,22H,10H2,1H3,(H,24,25)(H,23,26,27)/b6-5+.
What are the key properties of 1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine?
1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine has a molecular weight of 366.38 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 59797383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).