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

C22H24ClF3N6 — CID 134470505

IUPAC3-N-[3-chloro-4-[4-[(1-methylpiperidin-3-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCN1CCCC(Cc2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)C1
InChIInChI=1S/C22H24ClF3N6/c1-32-8-2-3-14(12-32)9-13-4-6-15(7-5-13)19-17(22(24,25)26)10-16(11-18(19)23)28-21-29-20(27)30-31-21/h4-7,10-11,14H,2-3,8-9,12H2,1H3,(H4,27,28,29,30,31)
InChIKeySCXDKXILROUZHS-UHFFFAOYSA-N
MW464.92 g/mol
LogP5.35
Rot. Bonds5

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

3-N-[3-chloro-4-[4-[(1-methylpiperidin-3-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 134470505) has the molecular formula C22H24ClF3N6 and a molecular weight of 464.92 g/mol. Its IUPAC name is 3-N-[3-chloro-4-[4-[(1-methylpiperidin-3-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-[4-[(1-methylpiperidin-3-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID134470505
Molecular FormulaC22H24ClF3N6
Molecular Weight464.92 g/mol
Exact Mass464.17
IUPAC Name3-N-[3-chloro-4-[4-[(1-methylpiperidin-3-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCN1CCCC(Cc2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)C1
InChIInChI=1S/C22H24ClF3N6/c1-32-8-2-3-14(12-32)9-13-4-6-15(7-5-13)19-17(22(24,25)26)10-16(11-18(19)23)28-21-29-20(27)30-31-21/h4-7,10-11,14H,2-3,8-9,12H2,1H3,(H4,27,28,29,30,31)
InChIKeySCXDKXILROUZHS-UHFFFAOYSA-N
XLogP5.35
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-N-[3-chloro-4-[4-[(1-methylpiperidin-3-yl)methyl]phenyl]-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-[3-chloro-4-[4-[(1-methylpiperidin-3-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-[4-[(1-methylpiperidin-3-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 134470505) is 3-N-[3-chloro-4-[4-[(1-methylpiperidin-3-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-[4-[(1-methylpiperidin-3-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-[4-[(1-methylpiperidin-3-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is CN1CCCC(Cc2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)C1.
What is the InChIKey of 3-N-[3-chloro-4-[4-[(1-methylpiperidin-3-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is SCXDKXILROUZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6/c1-32-8-2-3-14(12-32)9-13-4-6-15(7-5-13)19-17(22(24,25)26)10-16(11-18(19)23)28-21-29-20(27)30-31-21/h4-7,10-11,14H,2-3,8-9,12H2,1H3,(H4,27,28,29,30,31).
What are the key properties of 3-N-[3-chloro-4-[4-[(1-methylpiperidin-3-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-[4-[(1-methylpiperidin-3-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 464.92 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-[4-[(1-methylpiperidin-3-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 134470505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).