5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine

C21H20N4O2S2 — CID 3660565

IUPAC5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine
SMILESCc1ccc(-c2nc(NCc3cccs3)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H20N4O2S2/c1-15-5-9-17(10-6-15)20-23-21(22-14-18-4-3-13-28-18)25(24-20)29(26,27)19-11-7-16(2)8-12-19/h3-13H,14H2,1-2H3,(H,22,23,24)
InChIKeyGNRPSUUCVITAEJ-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.47
Rot. Bonds6

About 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine

5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine (PubChem CID 3660565) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine
PubChem CID3660565
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine
SMILESCc1ccc(-c2nc(NCc3cccs3)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H20N4O2S2/c1-15-5-9-17(10-6-15)20-23-21(22-14-18-4-3-13-28-18)25(24-20)29(26,27)19-11-7-16(2)8-12-19/h3-13H,14H2,1-2H3,(H,22,23,24)
InChIKeyGNRPSUUCVITAEJ-UHFFFAOYSA-N
XLogP4.47
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine (CID 3660565) is 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine is Cc1ccc(-c2nc(NCc3cccs3)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine?
The InChIKey is GNRPSUUCVITAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-15-5-9-17(10-6-15)20-23-21(22-14-18-4-3-13-28-18)25(24-20)29(26,27)19-11-7-16(2)8-12-19/h3-13H,14H2,1-2H3,(H,22,23,24).
What are the key properties of 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine?
5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine has a molecular weight of 424.55 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 3660565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).