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

C21H22ClF3N6 — CID 134470547

IUPAC3-N-[3-chloro-4-[4-(piperidin-3-ylmethyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(CC4CCCNC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C21H22ClF3N6/c22-17-10-15(28-20-29-19(26)30-31-20)9-16(21(23,24)25)18(17)14-5-3-12(4-6-14)8-13-2-1-7-27-11-13/h3-6,9-10,13,27H,1-2,7-8,11H2,(H4,26,28,29,30,31)
InChIKeyYFXTYPUXAHTYML-UHFFFAOYSA-N
MW450.90 g/mol
LogP5.01
Rot. Bonds5

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

3-N-[3-chloro-4-[4-(piperidin-3-ylmethyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 134470547) has the molecular formula C21H22ClF3N6 and a molecular weight of 450.90 g/mol. Its IUPAC name is 3-N-[3-chloro-4-[4-(piperidin-3-ylmethyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-[4-(piperidin-3-ylmethyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID134470547
Molecular FormulaC21H22ClF3N6
Molecular Weight450.90 g/mol
Exact Mass450.15
IUPAC Name3-N-[3-chloro-4-[4-(piperidin-3-ylmethyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(CC4CCCNC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C21H22ClF3N6/c22-17-10-15(28-20-29-19(26)30-31-20)9-16(21(23,24)25)18(17)14-5-3-12(4-6-14)8-13-2-1-7-27-11-13/h3-6,9-10,13,27H,1-2,7-8,11H2,(H4,26,28,29,30,31)
InChIKeyYFXTYPUXAHTYML-UHFFFAOYSA-N
XLogP5.01
TPSA91.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-[4-(piperidin-3-ylmethyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-[4-(piperidin-3-ylmethyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 134470547) is 3-N-[3-chloro-4-[4-(piperidin-3-ylmethyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-[4-(piperidin-3-ylmethyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-[4-(piperidin-3-ylmethyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3ccc(CC4CCCNC4)cc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[3-chloro-4-[4-(piperidin-3-ylmethyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is YFXTYPUXAHTYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N6/c22-17-10-15(28-20-29-19(26)30-31-20)9-16(21(23,24)25)18(17)14-5-3-12(4-6-14)8-13-2-1-7-27-11-13/h3-6,9-10,13,27H,1-2,7-8,11H2,(H4,26,28,29,30,31).
What are the key properties of 3-N-[3-chloro-4-[4-(piperidin-3-ylmethyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-[4-(piperidin-3-ylmethyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 450.90 g/mol, XLogP of 5.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-[4-(piperidin-3-ylmethyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 134470547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).