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

C20H22ClF3N6 — CID 85470164

IUPAC3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)NCc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H22ClF3N6/c1-19(2,3)26-10-11-4-6-12(7-5-11)16-14(20(22,23)24)8-13(9-15(16)21)27-18-28-17(25)29-30-18/h4-9,26H,10H2,1-3H3,(H4,25,27,28,29,30)
InChIKeyDZKFEWHJIIIMKG-UHFFFAOYSA-N
MW438.89 g/mol
LogP5.36
Rot. Bonds5

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

3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85470164) has the molecular formula C20H22ClF3N6 and a molecular weight of 438.89 g/mol. Its IUPAC name is 3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85470164
Molecular FormulaC20H22ClF3N6
Molecular Weight438.89 g/mol
Exact Mass438.15
IUPAC Name3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)NCc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H22ClF3N6/c1-19(2,3)26-10-11-4-6-12(7-5-11)16-14(20(22,23)24)8-13(9-15(16)21)27-18-28-17(25)29-30-18/h4-9,26H,10H2,1-3H3,(H4,25,27,28,29,30)
InChIKeyDZKFEWHJIIIMKG-UHFFFAOYSA-N
XLogP5.36
TPSA91.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.89
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85470164) is 3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is CC(C)(C)NCc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of 3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is DZKFEWHJIIIMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N6/c1-19(2,3)26-10-11-4-6-12(7-5-11)16-14(20(22,23)24)8-13(9-15(16)21)27-18-28-17(25)29-30-18/h4-9,26H,10H2,1-3H3,(H4,25,27,28,29,30).
What are the key properties of 3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 438.89 g/mol, XLogP of 5.36, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85470164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).