3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C18H18F2N6O3S — CID 85470278

IUPAC3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(F)c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(F)c2)n[nH]1
InChIInChI=1S/C18H18F2N6O3S/c19-14-9-12(22-18-23-17(21)24-25-18)10-15(20)16(14)11-1-3-13(4-2-11)30(27,28)26-5-7-29-8-6-26/h1-4,9-10H,5-8H2,(H4,21,22,23,24,25)
InChIKeyGEMGDGCLPWPRPR-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.10
Rot. Bonds5

About 3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85470278) has the molecular formula C18H18F2N6O3S and a molecular weight of 436.44 g/mol. Its IUPAC name is 3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85470278
Molecular FormulaC18H18F2N6O3S
Molecular Weight436.44 g/mol
Exact Mass436.11
IUPAC Name3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(F)c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(F)c2)n[nH]1
InChIInChI=1S/C18H18F2N6O3S/c19-14-9-12(22-18-23-17(21)24-25-18)10-15(20)16(14)11-1-3-13(4-2-11)30(27,28)26-5-7-29-8-6-26/h1-4,9-10H,5-8H2,(H4,21,22,23,24,25)
InChIKeyGEMGDGCLPWPRPR-UHFFFAOYSA-N
XLogP2.10
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide
CID 85469997
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 85470227
3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118625103
3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632506
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
CID 118624843
3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride
CID 118625300
4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
CID 18524231
4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
CID 18523941
3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141413826
3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline
CID 118625299
3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470402
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145

Frequently Asked Questions

What is the IUPAC name of 3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85470278) is 3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(F)c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(F)c2)n[nH]1.
What is the InChIKey of 3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is GEMGDGCLPWPRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O3S/c19-14-9-12(22-18-23-17(21)24-25-18)10-15(20)16(14)11-1-3-13(4-2-11)30(27,28)26-5-7-29-8-6-26/h1-4,9-10H,5-8H2,(H4,21,22,23,24,25).
What are the key properties of 3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 436.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85470278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).