5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine

C22H25ClFN5O — CID 156503641

IUPAC5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(CNc2nc(C3CCN(c4ccc(Cl)cc4F)CC3)nn2C)cc1
InChIInChI=1S/C22H25ClFN5O/c1-28-22(25-14-15-3-6-18(30-2)7-4-15)26-21(27-28)16-9-11-29(12-10-16)20-8-5-17(23)13-19(20)24/h3-8,13,16H,9-12,14H2,1-2H3,(H,25,26,27)
InChIKeyJRMAAPMRPQVVMB-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.61
Rot. Bonds6

About 5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine

5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine (PubChem CID 156503641) has the molecular formula C22H25ClFN5O and a molecular weight of 429.93 g/mol. Its IUPAC name is 5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine
PubChem CID156503641
Molecular FormulaC22H25ClFN5O
Molecular Weight429.93 g/mol
Exact Mass429.17
IUPAC Name5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(CNc2nc(C3CCN(c4ccc(Cl)cc4F)CC3)nn2C)cc1
InChIInChI=1S/C22H25ClFN5O/c1-28-22(25-14-15-3-6-18(30-2)7-4-15)26-21(27-28)16-9-11-29(12-10-16)20-8-5-17(23)13-19(20)24/h3-8,13,16H,9-12,14H2,1-2H3,(H,25,26,27)
InChIKeyJRMAAPMRPQVVMB-UHFFFAOYSA-N
XLogP4.61
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylaniline
CID 91674330
4-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3-dimethylpyrazol-5-amine
CID 156503629
4-cyclohexyl-N-[(4-methoxyphenyl)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 58865749
5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine
CID 156503673
4-chloro-2-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 26948090
N-[[3-fluoro-4-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63058425
1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine
CID 168957431
7-chloro-2-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 163944472
7-chloro-N-[[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride
CID 163202004
3,5-dichloro-N-[(4-methoxyphenyl)methyl]aniline
CID 23994439
4-N-(5-chloro-2-methylphenyl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872962

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine (CID 156503641) is 5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine is COc1ccc(CNc2nc(C3CCN(c4ccc(Cl)cc4F)CC3)nn2C)cc1.
What is the InChIKey of 5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine?
The InChIKey is JRMAAPMRPQVVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O/c1-28-22(25-14-15-3-6-18(30-2)7-4-15)26-21(27-28)16-9-11-29(12-10-16)20-8-5-17(23)13-19(20)24/h3-8,13,16H,9-12,14H2,1-2H3,(H,25,26,27).
What are the key properties of 5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine?
5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine has a molecular weight of 429.93 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 156503641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).