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

C24H29F3N6O3 — CID 134470493

IUPACtert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(OCCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29F3N6O3/c1-14-12-16(29-21-30-20(28)31-32-21)13-18(24(25,26)27)19(14)15-6-8-17(9-7-15)35-11-10-33(5)22(34)36-23(2,3)4/h6-9,12-13H,10-11H2,1-5H3,(H4,28,29,30,31,32)
InChIKeyYYNDCVFWJQVRGA-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.37
Rot. Bonds7

About 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

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 (PubChem CID 134470493) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate
PubChem CID134470493
Molecular FormulaC24H29F3N6O3
Molecular Weight506.53 g/mol
Exact Mass506.23
IUPAC Nametert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]phenoxy]ethyl]-N-methylcarbamate
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(OCCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29F3N6O3/c1-14-12-16(29-21-30-20(28)31-32-21)13-18(24(25,26)27)19(14)15-6-8-17(9-7-15)35-11-10-33(5)22(34)36-23(2,3)4/h6-9,12-13H,10-11H2,1-5H3,(H4,28,29,30,31,32)
InChIKeyYYNDCVFWJQVRGA-UHFFFAOYSA-N
XLogP5.37
TPSA118.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]piperidine-1-carboxylate
CID 85469887
3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470530
3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470531
3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 90391569
tert-butyl 2-(4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-6'-(trifluoromethyl)biphenyl-4-yloxy)ethylcarbamate
CID 90391735
tert-butyl 2-(4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-6'-(trifluoromethyl)biphenyl-4-yloxy)ethyl(methyl)carbamate
CID 118624808
{2-[4'-(5-Amino-1H-[1,2,4]triazol-3-ylamino)-6'-chloro-2'-trifluoromethyl-biphenyl-4-yloxy]-1,1-dimethyl-ethyl}-methyl-carbamic acid tert-butyl ester
CID 118624919
(R)-2-[4'-(5-Amino-1H-[1,2,4]triazol-3-ylamino)-2'-chloro-6'-trifluoromethyl-biphenyl-4-yloxymethyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 118625038
tert-butyl 4-(4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-6'-(trifluoromethyl)biphenyl-4-yloxy)piperidine-1-carboxylate
CID 118625114
tert-butyl 3-(4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-6'-(trifluoromethyl)biphenyl-4-yloxy)piperidine-1-carboxylate
CID 118625126
(S)-2-[4'-(5-Amino-1H-[1,2,4]triazol-3-ylamino)-2'-chloro-6'-trifluoromethyl-biphenyl-4-yloxymethyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 118625335
3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632585

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(OCCN(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is YYNDCVFWJQVRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c1-14-12-16(29-21-30-20(28)31-32-21)13-18(24(25,26)27)19(14)15-6-8-17(9-7-15)35-11-10-33(5)22(34)36-23(2,3)4/h6-9,12-13H,10-11H2,1-5H3,(H4,28,29,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 506.53 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134470493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).