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

C21H22ClF3N6O2S — CID 85470002

IUPAC3-N-[3-chloro-4-[4-(piperidin-4-ylmethylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)CC4CCNCC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C21H22ClF3N6O2S/c22-17-10-14(28-20-29-19(26)30-31-20)9-16(21(23,24)25)18(17)13-1-3-15(4-2-13)34(32,33)11-12-5-7-27-8-6-12/h1-4,9-10,12,27H,5-8,11H2,(H4,26,28,29,30,31)
InChIKeyPNEAVFAPERJRMR-UHFFFAOYSA-N
MW514.96 g/mol
LogP4.24
Rot. Bonds6

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

3-N-[3-chloro-4-[4-(piperidin-4-ylmethylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85470002) has the molecular formula C21H22ClF3N6O2S and a molecular weight of 514.96 g/mol. Its IUPAC name is 3-N-[3-chloro-4-[4-(piperidin-4-ylmethylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-[4-(piperidin-4-ylmethylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85470002
Molecular FormulaC21H22ClF3N6O2S
Molecular Weight514.96 g/mol
Exact Mass514.12
IUPAC Name3-N-[3-chloro-4-[4-(piperidin-4-ylmethylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)CC4CCNCC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C21H22ClF3N6O2S/c22-17-10-14(28-20-29-19(26)30-31-20)9-16(21(23,24)25)18(17)13-1-3-15(4-2-13)34(32,33)11-12-5-7-27-8-6-12/h1-4,9-10,12,27H,5-8,11H2,(H4,26,28,29,30,31)
InChIKeyPNEAVFAPERJRMR-UHFFFAOYSA-N
XLogP4.24
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-[4-(piperidin-4-ylmethylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-[4-(piperidin-4-ylmethylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85470002) is 3-N-[3-chloro-4-[4-(piperidin-4-ylmethylsulfonyl)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-4-ylmethylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-[4-(piperidin-4-ylmethylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)CC4CCNCC4)cc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[3-chloro-4-[4-(piperidin-4-ylmethylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is PNEAVFAPERJRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N6O2S/c22-17-10-14(28-20-29-19(26)30-31-20)9-16(21(23,24)25)18(17)13-1-3-15(4-2-13)34(32,33)11-12-5-7-27-8-6-12/h1-4,9-10,12,27H,5-8,11H2,(H4,26,28,29,30,31).
What are the key properties of 3-N-[3-chloro-4-[4-(piperidin-4-ylmethylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-[4-(piperidin-4-ylmethylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 514.96 g/mol, XLogP of 4.24, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-[4-(piperidin-4-ylmethylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85470002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).