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

C15H13ClFN5O2S — CID 85469948

IUPAC3-N-[3-chloro-5-fluoro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCS(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C15H13ClFN5O2S/c1-25(23,24)10-4-2-8(3-5-10)13-11(16)6-9(7-12(13)17)19-15-20-14(18)21-22-15/h2-7H,1H3,(H4,18,19,20,21,22)
InChIKeyWRQSLDGXIRBRNI-UHFFFAOYSA-N
MW381.82 g/mol
LogP2.99
Rot. Bonds4

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

3-N-[3-chloro-5-fluoro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85469948) has the molecular formula C15H13ClFN5O2S and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-N-[3-chloro-5-fluoro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-5-fluoro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85469948
Molecular FormulaC15H13ClFN5O2S
Molecular Weight381.82 g/mol
Exact Mass381.05
IUPAC Name3-N-[3-chloro-5-fluoro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCS(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C15H13ClFN5O2S/c1-25(23,24)10-4-2-8(3-5-10)13-11(16)6-9(7-12(13)17)19-15-20-14(18)21-22-15/h2-7H,1H3,(H4,18,19,20,21,22)
InChIKeyWRQSLDGXIRBRNI-UHFFFAOYSA-N
XLogP2.99
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-6-fluoro-4'-(propane-2-sulfonyl)-biphenyl-4-yl]-1H-[1,2,4]triazole-3,5-diamine
CID 85469889
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide
CID 85469946
3-N-[3-chloro-4-(4-piperidin-3-ylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85469947
4'-(5-Amino-1H-[1,2,4]triazol-3-ylamino)-2'-chloro-6'-fluoro-biphenyl-4-sulfonic acid dimethylamide
CID 85469997
3-N-[3-chloro-4-[4-(piperidin-4-ylmethylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470002

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-5-fluoro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-5-fluoro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85469948) is 3-N-[3-chloro-5-fluoro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-5-fluoro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-5-fluoro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is CS(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1.
What is the InChIKey of 3-N-[3-chloro-5-fluoro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is WRQSLDGXIRBRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5O2S/c1-25(23,24)10-4-2-8(3-5-10)13-11(16)6-9(7-12(13)17)19-15-20-14(18)21-22-15/h2-7H,1H3,(H4,18,19,20,21,22).
What are the key properties of 3-N-[3-chloro-5-fluoro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-5-fluoro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 381.82 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-5-fluoro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85469948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).