tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate

C21H24ClN5O3 — CID 134470650

IUPACtert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(Cl)c1-c1ccc(OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H24ClN5O3/c1-12-9-14(24-20-25-19(23)26-27-20)10-16(22)18(12)13-5-7-15(8-6-13)29-11-17(28)30-21(2,3)4/h5-10H,11H2,1-4H3,(H4,23,24,25,26,27)
InChIKeyUEWHUJBRQATPBI-UHFFFAOYSA-N
MW429.91 g/mol
LogP4.48
Rot. Bonds6

About tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate

tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate (PubChem CID 134470650) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate
PubChem CID134470650
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC Nametert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(Cl)c1-c1ccc(OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H24ClN5O3/c1-12-9-14(24-20-25-19(23)26-27-20)10-16(22)18(12)13-5-7-15(8-6-13)29-11-17(28)30-21(2,3)4/h5-10H,11H2,1-4H3,(H4,23,24,25,26,27)
InChIKeyUEWHUJBRQATPBI-UHFFFAOYSA-N
XLogP4.48
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate with MolForge

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Related Compounds

tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate
CID 134470493
3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 123784342
4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile
CID 90391762
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]-N,N-dimethylbenzamide
CID 85470468
3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol
CID 118624838
3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470402
3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 134470752
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzonitrile
CID 85470335
3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 134470629
3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 85472516
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
CID 118624843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate (CID 134470650) is tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate is Cc1cc(Nc2n[nH]c(N)n2)cc(Cl)c1-c1ccc(OCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate?
The InChIKey is UEWHUJBRQATPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-12-9-14(24-20-25-19(23)26-27-20)10-16(22)18(12)13-5-7-15(8-6-13)29-11-17(28)30-21(2,3)4/h5-10H,11H2,1-4H3,(H4,23,24,25,26,27).
What are the key properties of tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate?
tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate has a molecular weight of 429.91 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate is sourced from PubChem (CID 134470650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).