N-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine

C24H24ClN5O2 — CID 979426

IUPACN-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C24H24ClN5O2/c1-31-22-12-19(11-21(25)23(22)32-15-18-5-3-2-4-6-18)14-26-20-9-7-17(8-10-20)13-27-24-28-16-29-30-24/h2-12,16,26H,13-15H2,1H3,(H2,27,28,29,30)
InChIKeyUHPMYWRZRUUZKR-UHFFFAOYSA-N
MW449.94 g/mol
LogP5.27
Rot. Bonds10

About N-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine

N-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 979426) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is N-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID979426
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC NameN-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C24H24ClN5O2/c1-31-22-12-19(11-21(25)23(22)32-15-18-5-3-2-4-6-18)14-26-20-9-7-17(8-10-20)13-27-24-28-16-29-30-24/h2-12,16,26H,13-15H2,1H3,(H2,27,28,29,30)
InChIKeyUHPMYWRZRUUZKR-UHFFFAOYSA-N
XLogP5.27
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine with MolForge

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Related Compounds

N-(4-{[4-(benzyloxy)-3-methoxybenzyl]amino}benzyl)-1H-1,2,4-triazol-5-amine
CID 979433
N-(4-{[4-(benzyloxy)-3-ethoxybenzyl]amino}benzyl)-1H-1,2,4-triazol-5-amine
CID 2219220
5-(3-Chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 4157689
N-(4-{[4-(benzyloxy)benzyl]amino}benzyl)-1H-1,2,4-triazol-5-amine
CID 979430
N-(3-chloro-4-ethoxy-5-methoxybenzyl)-1H-1,2,4-triazol-3-amine
CID 834339
N-{3-chloro-4-[(4-fluorobenzyl)oxy]-5-methoxybenzyl}-1H-1,2,4-triazol-3-amine
CID 6502004
N-(3-chloro-4-((2-fluorobenzyl)oxy)-5-methoxybenzyl)-1H-1,2,4-triazol-3-amine
CID 6502005
N-{3-chloro-5-ethoxy-4-[(4-fluorobenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine
CID 17058846
N-{3-chloro-5-ethoxy-4-[(2-fluorobenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine
CID 17058848
N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 49947701
N-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 49947789
N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 49948220

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 979426) is N-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is COc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of N-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is UHPMYWRZRUUZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-31-22-12-19(11-21(25)23(22)32-15-18-5-3-2-4-6-18)14-26-20-9-7-17(8-10-20)13-27-24-28-16-29-30-24/h2-12,16,26H,13-15H2,1H3,(H2,27,28,29,30).
What are the key properties of N-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 449.94 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 979426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).