5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide

C19H18F3N5O2 — CID 4081976

IUPAC5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESCc1ccc(CCNC(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)c2N)cc1
InChIInChI=1S/C19H18F3N5O2/c1-12-2-4-13(5-3-12)10-11-24-18(28)16-17(23)27(26-25-16)14-6-8-15(9-7-14)29-19(20,21)22/h2-9H,10-11,23H2,1H3,(H,24,28)
InChIKeyVGLHQDMZFKURES-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.03
Rot. Bonds6

About 5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide

5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide (PubChem CID 4081976) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
PubChem CID4081976
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESCc1ccc(CCNC(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)c2N)cc1
InChIInChI=1S/C19H18F3N5O2/c1-12-2-4-13(5-3-12)10-11-24-18(28)16-17(23)27(26-25-16)14-6-8-15(9-7-14)29-19(20,21)22/h2-9H,10-11,23H2,1H3,(H,24,28)
InChIKeyVGLHQDMZFKURES-UHFFFAOYSA-N
XLogP3.03
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 4081975
5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 4076320
5-amino-N-(2,5-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 17014925
4-methylsulfonyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 47043794
5-amino-N-[(4-chlorophenyl)methyl]-1-(4-ethoxyphenyl)triazole-4-carboxamide
CID 17014891
5-amino-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 17015721
N-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119549755
5-amino-N-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 17015807
5-amino-1-[(4-methoxyphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 1263588
N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazine-2-carboxamide
CID 47043769
ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
CID 82198156
3-amino-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288366

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide (CID 4081976) is 5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide is Cc1ccc(CCNC(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)c2N)cc1.
What is the InChIKey of 5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The InChIKey is VGLHQDMZFKURES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c1-12-2-4-13(5-3-12)10-11-24-18(28)16-17(23)27(26-25-16)14-6-8-15(9-7-14)29-19(20,21)22/h2-9H,10-11,23H2,1H3,(H,24,28).
What are the key properties of 5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide has a molecular weight of 405.38 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 4081976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).