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

C19H19ClF3N7O2S — CID 85469951

IUPAC3-N-[3-chloro-4-(4-piperazin-1-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C19H19ClF3N7O2S/c20-15-10-12(26-18-27-17(24)28-29-18)9-14(19(21,22)23)16(15)11-1-3-13(4-2-11)33(31,32)30-7-5-25-6-8-30/h1-4,9-10,25H,5-8H2,(H4,24,26,27,28,29)
InChIKeyXCLCDNAYUQMZNB-UHFFFAOYSA-N
MW501.92 g/mol
LogP3.06
Rot. Bonds5

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

3-N-[3-chloro-4-(4-piperazin-1-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85469951) has the molecular formula C19H19ClF3N7O2S and a molecular weight of 501.92 g/mol. Its IUPAC name is 3-N-[3-chloro-4-(4-piperazin-1-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-(4-piperazin-1-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85469951
Molecular FormulaC19H19ClF3N7O2S
Molecular Weight501.92 g/mol
Exact Mass501.10
IUPAC Name3-N-[3-chloro-4-(4-piperazin-1-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C19H19ClF3N7O2S/c20-15-10-12(26-18-27-17(24)28-29-18)9-14(19(21,22)23)16(15)11-1-3-13(4-2-11)33(31,32)30-7-5-25-6-8-30/h1-4,9-10,25H,5-8H2,(H4,24,26,27,28,29)
InChIKeyXCLCDNAYUQMZNB-UHFFFAOYSA-N
XLogP3.06
TPSA129.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.92
LogP ≤ 53.06
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-piperazin-1-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-(4-piperazin-1-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85469951) is 3-N-[3-chloro-4-(4-piperazin-1-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-(4-piperazin-1-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-(4-piperazin-1-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[3-chloro-4-(4-piperazin-1-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is XCLCDNAYUQMZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N7O2S/c20-15-10-12(26-18-27-17(24)28-29-18)9-14(19(21,22)23)16(15)11-1-3-13(4-2-11)33(31,32)30-7-5-25-6-8-30/h1-4,9-10,25H,5-8H2,(H4,24,26,27,28,29).
What are the key properties of 3-N-[3-chloro-4-(4-piperazin-1-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-(4-piperazin-1-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 501.92 g/mol, XLogP of 3.06, 5 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-piperazin-1-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85469951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).