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

C16H15ClN4O2S2 — CID 146020345

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESCc1ccc(S(=O)(=O)n2nc(SCc3ccc(Cl)cc3)nc2N)cc1
InChIInChI=1S/C16H15ClN4O2S2/c1-11-2-8-14(9-3-11)25(22,23)21-15(18)19-16(20-21)24-10-12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H2,18,19,20)
InChIKeyNGQRPRSBBJDPEG-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.35
Rot. Bonds5

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

5-[(4-chlorophenyl)methylsulfanyl]-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine (PubChem CID 146020345) has the molecular formula C16H15ClN4O2S2 and a molecular weight of 394.91 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine
PubChem CID146020345
Molecular FormulaC16H15ClN4O2S2
Molecular Weight394.91 g/mol
Exact Mass394.03
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESCc1ccc(S(=O)(=O)n2nc(SCc3ccc(Cl)cc3)nc2N)cc1
InChIInChI=1S/C16H15ClN4O2S2/c1-11-2-8-14(9-3-11)25(22,23)21-15(18)19-16(20-21)24-10-12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H2,18,19,20)
InChIKeyNGQRPRSBBJDPEG-UHFFFAOYSA-N
XLogP3.35
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-{5-[(4-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}-4-fluorobenzenesulfonamide
CID 2815550
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
CID 168269567
N-{5-[(4-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}benzenesulfonamide
CID 2815549
3-((4-chlorobenzyl)thio)-1-((2-fluorophenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020314
3-(benzylthio)-1-((4-fluorophenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020316
3-(benzylthio)-1-((5-fluoro-2-methylphenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020323
3-((4-chlorobenzyl)thio)-1-((4-flurophenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020359
3-(benzylthio)-1-((2-chloro-4-fluorophenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020370
N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]thiophene-2-sulfonamide
CID 2815551
1-((4-bromophenyl)sulfonyl)-3-((4-chlorobenzyl)thio)-5-amino-1H-1,2,4-triazole
CID 146020282
3-((4-chlorobenzyl)thio)-1-(thiophen-2-ylsulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020283
3-((4-chlorobenzyl)thio)-1-(isopropylsulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020286

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine (CID 146020345) is 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine is Cc1ccc(S(=O)(=O)n2nc(SCc3ccc(Cl)cc3)nc2N)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine?
The InChIKey is NGQRPRSBBJDPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S2/c1-11-2-8-14(9-3-11)25(22,23)21-15(18)19-16(20-21)24-10-12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H2,18,19,20).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine?
5-[(4-chlorophenyl)methylsulfanyl]-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine has a molecular weight of 394.91 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 146020345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).