3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine

C20H22Cl2N6O2 — CID 118632524

IUPAC3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(OCCN4CCOCC4)cc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C20H22Cl2N6O2/c21-16-11-14(24-20-25-19(23)26-27-20)12-17(22)18(16)13-1-3-15(4-2-13)30-10-7-28-5-8-29-9-6-28/h1-4,11-12H,5-10H2,(H4,23,24,25,26,27)
InChIKeyMUOFMUMWKMOOTH-UHFFFAOYSA-N
MW449.34 g/mol
LogP3.82
Rot. Bonds7

About 3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118632524) has the molecular formula C20H22Cl2N6O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is 3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118632524
Molecular FormulaC20H22Cl2N6O2
Molecular Weight449.34 g/mol
Exact Mass448.12
IUPAC Name3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(OCCN4CCOCC4)cc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C20H22Cl2N6O2/c21-16-11-14(24-20-25-19(23)26-27-20)12-17(22)18(16)13-1-3-15(4-2-13)30-10-7-28-5-8-29-9-6-28/h1-4,11-12H,5-10H2,(H4,23,24,25,26,27)
InChIKeyMUOFMUMWKMOOTH-UHFFFAOYSA-N
XLogP3.82
TPSA101.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride
CID 131745067
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzonitrile
CID 85470335
4-[2-[4-(2-chloropyrimidin-4-yl)phenoxy]ethyl]morpholine
CID 58930607
4-(2-morpholin-4-ylethoxy)aniline;hydrochloride
CID 89422137
zinc 4-[2-[4-[10,15,20-tris[4-(2-morpholin-4-ylethoxy)phenyl]porphyrin-22,24-diid-5-yl]phenoxy]ethyl]morpholine
CID 5155492
4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol
CID 134470786
N-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
CID 68650109
6-chloro-2-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(1-phenylethyl)-1H-imidazo[4,5-b]pyridin-7-amine
CID 69209627
1-fluoro-2-[4-(2-morpholin-4-ylethoxy)phenyl]hydrazine
CID 87332393
zinc 4-[2-[4-[10,15,20-tris[4-(2-morpholin-4-ylethoxy)phenyl]porphyrin-21,22-diid-5-yl]phenoxy]ethyl]morpholine
CID 6535449
5-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine
CID 69091677
3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
CID 122607699

Frequently Asked Questions

What is the IUPAC name of 3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118632524) is 3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3ccc(OCCN4CCOCC4)cc3)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is MUOFMUMWKMOOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N6O2/c21-16-11-14(24-20-25-19(23)26-27-20)12-17(22)18(16)13-1-3-15(4-2-13)30-10-7-28-5-8-29-9-6-28/h1-4,11-12H,5-10H2,(H4,23,24,25,26,27).
What are the key properties of 3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 449.34 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118632524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).