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

C18H18ClF3N6O — CID 118632585

IUPAC3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCNCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H18ClF3N6O/c1-24-6-7-29-12-4-2-10(3-5-12)15-13(18(20,21)22)8-11(9-14(15)19)25-17-26-16(23)27-28-17/h2-5,8-9,24H,6-7H2,1H3,(H4,23,25,26,27,28)
InChIKeyDKJQYDAQPAUGNH-UHFFFAOYSA-N
MW426.83 g/mol
LogP4.07
Rot. Bonds7

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

3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118632585) has the molecular formula C18H18ClF3N6O and a molecular weight of 426.83 g/mol. Its IUPAC name is 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118632585
Molecular FormulaC18H18ClF3N6O
Molecular Weight426.83 g/mol
Exact Mass426.12
IUPAC Name3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCNCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H18ClF3N6O/c1-24-6-7-29-12-4-2-10(3-5-12)15-13(18(20,21)22)8-11(9-14(15)19)25-17-26-16(23)27-28-17/h2-5,8-9,24H,6-7H2,1H3,(H4,23,25,26,27,28)
InChIKeyDKJQYDAQPAUGNH-UHFFFAOYSA-N
XLogP4.07
TPSA100.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118632585) is 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is CNCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is DKJQYDAQPAUGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N6O/c1-24-6-7-29-12-4-2-10(3-5-12)15-13(18(20,21)22)8-11(9-14(15)19)25-17-26-16(23)27-28-17/h2-5,8-9,24H,6-7H2,1H3,(H4,23,25,26,27,28).
What are the key properties of 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 426.83 g/mol, XLogP of 4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118632585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).