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

C18H15ClF3N5O2S — CID 118625103

IUPAC3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)C4CC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C18H15ClF3N5O2S/c19-14-8-10(24-17-25-16(23)26-27-17)7-13(18(20,21)22)15(14)9-1-3-11(4-2-9)30(28,29)12-5-6-12/h1-4,7-8,12H,5-6H2,(H4,23,24,25,26,27)
InChIKeySTESTICANHFHDI-UHFFFAOYSA-N
MW457.87 g/mol
LogP4.41
Rot. Bonds5

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

3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118625103) has the molecular formula C18H15ClF3N5O2S and a molecular weight of 457.87 g/mol. Its IUPAC name is 3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118625103
Molecular FormulaC18H15ClF3N5O2S
Molecular Weight457.87 g/mol
Exact Mass457.06
IUPAC Name3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)C4CC4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C18H15ClF3N5O2S/c19-14-8-10(24-17-25-16(23)26-27-17)7-13(18(20,21)22)15(14)9-1-3-11(4-2-9)30(28,29)12-5-6-12/h1-4,7-8,12H,5-6H2,(H4,23,24,25,26,27)
InChIKeySTESTICANHFHDI-UHFFFAOYSA-N
XLogP4.41
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine with MolForge

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Related Compounds

tert-butyl 4-(4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-6'-(trifluoromethyl)biphenyl-4-ylsulfonyl)piperidine-1-carboxylate
CID 77843998
tert-butyl 3-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate
CID 85469653
tert-butyl 3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 85469709
3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85469710
3-N-[3-chloro-4-[4-[1-(3,3-dimethylbutyl)piperidin-4-yl]sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85469711
3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85469771
N*3*-(2,6-Dichloro-4'-methanesulfonyl-3'-trifluoromethyl-biphenyl-4-yl)-1H-[1,2,4]triazole-3,5-diamine
CID 85469774
3-N-[3-chloro-4-[4-[1-(3,3-dimethylbutyl)piperidin-3-yl]sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85469828
5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-methylbenzenesulfonamide
CID 85469829
3-N-[3-chloro-4-(4-piperidin-4-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85469886
N*3*-[2-Chloro-4'-(4-methyl-piperazine-1-sulfonyl)-6-trifluoromethyl-biphenyl-4-yl]-1H-[1,2,4]triazole-3,5-diamine
CID 85469888
N*3*-[2-Chloro-6-fluoro-4'-(propane-2-sulfonyl)-biphenyl-4-yl]-1H-[1,2,4]triazole-3,5-diamine
CID 85469889

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118625103) is 3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)C4CC4)cc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is STESTICANHFHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O2S/c19-14-8-10(24-17-25-16(23)26-27-17)7-13(18(20,21)22)15(14)9-1-3-11(4-2-9)30(28,29)12-5-6-12/h1-4,7-8,12H,5-6H2,(H4,23,24,25,26,27).
What are the key properties of 3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 457.87 g/mol, XLogP of 4.41, 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-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118625103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).