2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine

C22H18ClFN4O2S — CID 3287361

IUPAC2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine
SMILESCc1ccc(-c2nc(NCc3ccc(F)cc3)n(S(=O)(=O)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H18ClFN4O2S/c1-15-2-6-17(7-3-15)21-26-22(25-14-16-4-10-19(24)11-5-16)28(27-21)31(29,30)20-12-8-18(23)9-13-20/h2-13H,14H2,1H3,(H,25,26,27)
InChIKeyNXALKWUWNRCMJP-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.90
Rot. Bonds6

About 2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine

2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine (PubChem CID 3287361) has the molecular formula C22H18ClFN4O2S and a molecular weight of 456.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine
PubChem CID3287361
Molecular FormulaC22H18ClFN4O2S
Molecular Weight456.93 g/mol
Exact Mass456.08
IUPAC Name2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine
SMILESCc1ccc(-c2nc(NCc3ccc(F)cc3)n(S(=O)(=O)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H18ClFN4O2S/c1-15-2-6-17(7-3-15)21-26-22(25-14-16-4-10-19(24)11-5-16)28(27-21)31(29,30)20-12-8-18(23)9-13-20/h2-13H,14H2,1H3,(H,25,26,27)
InChIKeyNXALKWUWNRCMJP-UHFFFAOYSA-N
XLogP4.90
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine
CID 3660565
2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine
CID 4005812
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 5125641
[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 5227786
2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine
CID 3652908
[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
CID 3637759
3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 3287587
[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
CID 3513394
3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazol-5-amine
CID 12531782
5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine
CID 828557
1-(benzenesulfonyl)-3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole
CID 1051125
1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 3628840

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine (CID 3287361) is 2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine is Cc1ccc(-c2nc(NCc3ccc(F)cc3)n(S(=O)(=O)c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine?
The InChIKey is NXALKWUWNRCMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2S/c1-15-2-6-17(7-3-15)21-26-22(25-14-16-4-10-19(24)11-5-16)28(27-21)31(29,30)20-12-8-18(23)9-13-20/h2-13H,14H2,1H3,(H,25,26,27).
What are the key properties of 2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine?
2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine has a molecular weight of 456.93 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 3287361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).