3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C17H16ClF3N6O — CID 85470530

IUPAC3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C17H16ClF3N6O/c18-13-8-10(24-16-25-15(23)26-27-16)7-12(17(19,20)21)14(13)9-1-3-11(4-2-9)28-6-5-22/h1-4,7-8H,5-6,22H2,(H4,23,24,25,26,27)
InChIKeyZVEOGMWWCITXOB-UHFFFAOYSA-N
MW412.80 g/mol
LogP3.81
Rot. Bonds6

About 3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85470530) has the molecular formula C17H16ClF3N6O and a molecular weight of 412.80 g/mol. Its IUPAC name is 3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85470530
Molecular FormulaC17H16ClF3N6O
Molecular Weight412.80 g/mol
Exact Mass412.10
IUPAC Name3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C17H16ClF3N6O/c18-13-8-10(24-16-25-15(23)26-27-16)7-12(17(19,20)21)14(13)9-1-3-11(4-2-9)28-6-5-22/h1-4,7-8H,5-6,22H2,(H4,23,24,25,26,27)
InChIKeyZVEOGMWWCITXOB-UHFFFAOYSA-N
XLogP3.81
TPSA114.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85470530) is 3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is NCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of 3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is ZVEOGMWWCITXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N6O/c18-13-8-10(24-16-25-15(23)26-27-16)7-12(17(19,20)21)14(13)9-1-3-11(4-2-9)28-6-5-22/h1-4,7-8H,5-6,22H2,(H4,23,24,25,26,27).
What are the key properties of 3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 412.80 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[4-(2-aminoethoxy)phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85470530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).