1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole

C40H40N6O5S2 — CID 165014400

IUPAC1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole
SMILESCCCCCc1ccc(-c2cn(S(=O)(=O)c3ccc(OC)cc3)nn2)cc1.O=S(=O)(c1ccc2ccccc2c1)n1cc(CCc2ccccc2)nn1
InChIInChI=1S/C20H23N3O3S.C20H17N3O2S/c1-3-4-5-6-16-7-9-17(10-8-16)20-15-23(22-21-20)27(24,25)19-13-11-18(26-2)12-14-19;24-26(25,20-13-11-17-8-4-5-9-18(17)14-20)23-15-19(21-22-23)12-10-16-6-2-1-3-7-16/h7-15H,3-6H2,1-2H3;1-9,11,13-15H,10,12H2
InChIKeyKESDPOVSTPDYLS-UHFFFAOYSA-N
MW748.93 g/mol
LogP7.38
Rot. Bonds13

About 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole

1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole (PubChem CID 165014400) has the molecular formula C40H40N6O5S2 and a molecular weight of 748.93 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole
PubChem CID165014400
Molecular FormulaC40H40N6O5S2
Molecular Weight748.93 g/mol
Exact Mass748.25
IUPAC Name1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole
SMILESCCCCCc1ccc(-c2cn(S(=O)(=O)c3ccc(OC)cc3)nn2)cc1.O=S(=O)(c1ccc2ccccc2c1)n1cc(CCc2ccccc2)nn1
InChIInChI=1S/C20H23N3O3S.C20H17N3O2S/c1-3-4-5-6-16-7-9-17(10-8-16)20-15-23(22-21-20)27(24,25)19-13-11-18(26-2)12-14-19;24-26(25,20-13-11-17-8-4-5-9-18(17)14-20)23-15-19(21-22-23)12-10-16-6-2-1-3-7-16/h7-15H,3-6H2,1-2H3;1-9,11,13-15H,10,12H2
InChIKeyKESDPOVSTPDYLS-UHFFFAOYSA-N
XLogP7.38
TPSA138.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-4-(3-methylphenyl)triazole
CID 142733865
4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]benzenesulfonamide
CID 71723308
2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione
CID 25011723
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-dodecyl-4-(2-phenylethyl)triazole
CID 56666794
2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine
CID 167563213
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole
CID 66766255
1-methoxy-4-(3-phenylpropylsulfonyl)benzene
CID 54270820
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769
N-anthracen-2-yl-4-pentylbenzenesulfonamide
CID 3844846
2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid
CID 58713380

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole (CID 165014400) is 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole is CCCCCc1ccc(-c2cn(S(=O)(=O)c3ccc(OC)cc3)nn2)cc1.O=S(=O)(c1ccc2ccccc2c1)n1cc(CCc2ccccc2)nn1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole?
The InChIKey is KESDPOVSTPDYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S.C20H17N3O2S/c1-3-4-5-6-16-7-9-17(10-8-16)20-15-23(22-21-20)27(24,25)19-13-11-18(26-2)12-14-19;24-26(25,20-13-11-17-8-4-5-9-18(17)14-20)23-15-19(21-22-23)12-10-16-6-2-1-3-7-16/h7-15H,3-6H2,1-2H3;1-9,11,13-15H,10,12H2.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole?
1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole has a molecular weight of 748.93 g/mol, XLogP of 7.38, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole is sourced from PubChem (CID 165014400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).