2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine

About 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine

2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine (PubChem CID 153328980) has the molecular formula C22H23ClF3N7O2 and a molecular weight of 509.92 g/mol. Its IUPAC name is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine.

Molecular Properties

Compound Name	2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine
PubChem CID	153328980
Molecular Formula	C22H23ClF3N7O2
Molecular Weight	509.92 g/mol
Exact Mass	509.16
IUPAC Name	2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine
SMILES	CNC(C)C(F)(F)F.Cn1nc(-c2ccc(OCC=O)cc2)nc1Nc1ccc2[nH]ncc2c1Cl
InChI	InChI=1S/C18H15ClN6O2.C4H8F3N/c1-25-18(21-15-7-6-14-13(16(15)19)10-20-23-14)22-17(24-25)11-2-4-12(5-3-11)27-9-8-26;1-3(8-2)4(5,6)7/h2-8,10H,9H2,1H3,(H,20,23)(H,21,22,24);3,8H,1-2H3
InChIKey	VMTDIHRVSBUKLO-UHFFFAOYSA-N
XLogP	4.49
TPSA	109.75 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.92
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine?

The IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine (CID 153328980) is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine.

What is the SMILES notation for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine?

The canonical SMILES for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine is CNC(C)C(F)(F)F.Cn1nc(-c2ccc(OCC=O)cc2)nc1Nc1ccc2[nH]ncc2c1Cl.

What is the InChIKey of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine?

The InChIKey is VMTDIHRVSBUKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O2.C4H8F3N/c1-25-18(21-15-7-6-14-13(16(15)19)10-20-23-14)22-17(24-25)11-2-4-12(5-3-11)27-9-8-26;1-3(8-2)4(5,6)7/h2-8,10H,9H2,1H3,(H,20,23)(H,21,22,24);3,8H,1-2H3.

What are the key properties of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine?

2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine has a molecular weight of 509.92 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine is sourced from PubChem (CID 153328980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).