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

C17H15FN6 — CID 20789019

IUPAC1-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
SMILESCNCc1nc(-c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)n[nH]1
InChIInChI=1S/C17H15FN6/c1-19-9-15-20-17(24-22-15)11-4-7-14-13(8-11)16(23-21-14)10-2-5-12(18)6-3-10/h2-8,19H,9H2,1H3,(H,21,23)(H,20,22,24)
InChIKeyQFPGZEHOPQMQEP-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.87
Rot. Bonds4

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

1-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine (PubChem CID 20789019) has the molecular formula C17H15FN6 and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
PubChem CID20789019
Molecular FormulaC17H15FN6
Molecular Weight322.35 g/mol
Exact Mass322.13
IUPAC Name1-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
SMILESCNCc1nc(-c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)n[nH]1
InChIInChI=1S/C17H15FN6/c1-19-9-15-20-17(24-22-15)11-4-7-14-13(8-11)16(23-21-14)10-2-5-12(18)6-3-10/h2-8,19H,9H2,1H3,(H,21,23)(H,20,22,24)
InChIKeyQFPGZEHOPQMQEP-UHFFFAOYSA-N
XLogP2.87
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine (CID 20789019) is 1-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine is CNCc1nc(-c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)n[nH]1.
What is the InChIKey of 1-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine?
The InChIKey is QFPGZEHOPQMQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6/c1-19-9-15-20-17(24-22-15)11-4-7-14-13(8-11)16(23-21-14)10-2-5-12(18)6-3-10/h2-8,19H,9H2,1H3,(H,21,23)(H,20,22,24).
What are the key properties of 1-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine?
1-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine has a molecular weight of 322.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 20789019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).