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

C20H18ClF5N6O2S — CID 118625104

IUPAC3-N-[3-chloro-4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)N4CCC(F)(F)CC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C20H18ClF5N6O2S/c21-15-10-12(28-18-29-17(27)30-31-18)9-14(20(24,25)26)16(15)11-1-3-13(4-2-11)35(33,34)32-7-5-19(22,23)6-8-32/h1-4,9-10H,5-8H2,(H4,27,28,29,30,31)
InChIKeyCGABOPHIIVYEDT-UHFFFAOYSA-N
MW536.91 g/mol
LogP4.89
Rot. Bonds5

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

3-N-[3-chloro-4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118625104) has the molecular formula C20H18ClF5N6O2S and a molecular weight of 536.91 g/mol. Its IUPAC name is 3-N-[3-chloro-4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118625104
Molecular FormulaC20H18ClF5N6O2S
Molecular Weight536.91 g/mol
Exact Mass536.08
IUPAC Name3-N-[3-chloro-4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)N4CCC(F)(F)CC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C20H18ClF5N6O2S/c21-15-10-12(28-18-29-17(27)30-31-18)9-14(20(24,25)26)16(15)11-1-3-13(4-2-11)35(33,34)32-7-5-19(22,23)6-8-32/h1-4,9-10H,5-8H2,(H4,27,28,29,30,31)
InChIKeyCGABOPHIIVYEDT-UHFFFAOYSA-N
XLogP4.89
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.91
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-N-[3-chloro-4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-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-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118625104) is 3-N-[3-chloro-4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)N4CCC(F)(F)CC4)cc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[3-chloro-4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is CGABOPHIIVYEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF5N6O2S/c21-15-10-12(28-18-29-17(27)30-31-18)9-14(20(24,25)26)16(15)11-1-3-13(4-2-11)35(33,34)32-7-5-19(22,23)6-8-32/h1-4,9-10H,5-8H2,(H4,27,28,29,30,31).
What are the key properties of 3-N-[3-chloro-4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 536.91 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118625104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).