1-[[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]methyl]-1,2,4-triazole;4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;[2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;[2-chloro-4-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;1-[[3-(6-methoxynaphthalen-2-yl)phenyl]methyl]-1,2,4-triazole;4-naphthalen-2-yl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile

C110H90Cl4N22O8S4 — CID 162111426

About 1-[[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]methyl]-1,2,4-triazole;4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;[2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;[2-chloro-4-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;1-[[3-(6-methoxynaphthalen-2-yl)phenyl]methyl]-1,2,4-triazole;4-naphthalen-2-yl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile

1-[[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]methyl]-1,2,4-triazole;4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;[2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;[2-chloro-4-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;1-[[3-(6-methoxynaphthalen-2-yl)phenyl]methyl]-1,2,4-triazole;4-naphthalen-2-yl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 162111426) has the molecular formula C110H90Cl4N22O8S4 and a molecular weight of 2118.16 g/mol. Its IUPAC name is 1-[[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]methyl]-1,2,4-triazole;4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;[2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;[2-chloro-4-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;1-[[3-(6-methoxynaphthalen-2-yl)phenyl]methyl]-1,2,4-triazole;4-naphthalen-2-yl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

• Compound Name: 1-[[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]methyl]-1,2,4-triazole;4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;[2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;[2-chloro-4-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;1-[[3-(6-methoxynaphthalen-2-yl)phenyl]methyl]-1,2,4-triazole;4-naphthalen-2-yl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
• PubChem CID: 162111426
• Molecular Formula: C110H90Cl4N22O8S4
• Molecular Weight: 2118.16 g/mol
• Exact Mass: 2114.49
• IUPAC Name: 1-[[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]methyl]-1,2,4-triazole;4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;[2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;[2-chloro-4-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;1-[[3-(6-methoxynaphthalen-2-yl)phenyl]methyl]-1,2,4-triazole;4-naphthalen-2-yl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
• SMILES: COc1ccc2cc(-c3cccc(Cn4cncn4)c3)ccc2c1.Clc1cc(-c2cccc(Cn3cncn3)c2)ccc1OCc1ccccc1.N#Cc1ccc(-c2ccc3ccccc3c2)cc1Cn1cncn1.N#Cc1ccc(-c2cccc(Cl)c2)cc1Cn1cncn1.NS(=O)(=O)Oc1ccc(SCc2ccc(Cn3cncn3)cc2)cc1Cl.NS(=O)(=O)Oc1ccc(SCc2cccc(Cn3cncn3)c2)cc1Cl
• InChI: InChI=1S/C22H18ClN3O.C20H14N4.C20H17N3O.2C16H15ClN4O3S2.C16H11ClN4/c23-21-12-20(9-10-22(21)27-14-17-5-2-1-3-6-17)19-8-4-7-18(11-19)13-26-16-24-15-25-26;21-11-19-8-7-18(10-20(19)12-24-14-22-13-23-24)17-6-5-15-3-1-2-4-16(15)9-17;1-24-20-8-7-18-10-17(5-6-19(18)11-20)16-4-2-3-15(9-16)12-23-14-21-13-22-23;17-15-7-14(5-6-16(15)24-26(18,22)23)25-9-13-3-1-12(2-4-13)8-21-11-19-10-20-21;17-15-7-14(4-5-16(15)24-26(18,22)23)25-9-13-3-1-2-12(6-13)8-21-11-19-10-20-21;17-16-3-1-2-12(7-16)13-4-5-14(8-18)15(6-13)9-21-11-19-10-20-21/h1-12,15-16H,13-14H2;1-10,13-14H,12H2;2-11,13-14H,12H2,1H3;2*1-7,10-11H,8-9H2,(H2,18,22,23);1-7,10-11H,9H2
• InChIKey: ZGEWAPSAPHSQLI-UHFFFAOYSA-N
• XLogP: 22.63
• TPSA: 389.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2118.16
LogP ≤ 5	22.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]methyl]-1,2,4-triazole;4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;[2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;[2-chloro-4-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;1-[[3-(6-methoxynaphthalen-2-yl)phenyl]methyl]-1,2,4-triazole;4-naphthalen-2-yl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?

The IUPAC name of 1-[[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]methyl]-1,2,4-triazole;4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;[2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;[2-chloro-4-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;1-[[3-(6-methoxynaphthalen-2-yl)phenyl]methyl]-1,2,4-triazole;4-naphthalen-2-yl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 162111426) is 1-[[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]methyl]-1,2,4-triazole;4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;[2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;[2-chloro-4-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;1-[[3-(6-methoxynaphthalen-2-yl)phenyl]methyl]-1,2,4-triazole;4-naphthalen-2-yl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile.

What is the SMILES notation for 1-[[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]methyl]-1,2,4-triazole;4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;[2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;[2-chloro-4-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;1-[[3-(6-methoxynaphthalen-2-yl)phenyl]methyl]-1,2,4-triazole;4-naphthalen-2-yl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?

The canonical SMILES for 1-[[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]methyl]-1,2,4-triazole;4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;[2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;[2-chloro-4-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;1-[[3-(6-methoxynaphthalen-2-yl)phenyl]methyl]-1,2,4-triazole;4-naphthalen-2-yl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile is COc1ccc2cc(-c3cccc(Cn4cncn4)c3)ccc2c1.Clc1cc(-c2cccc(Cn3cncn3)c2)ccc1OCc1ccccc1.N#Cc1ccc(-c2ccc3ccccc3c2)cc1Cn1cncn1.N#Cc1ccc(-c2cccc(Cl)c2)cc1Cn1cncn1.NS(=O)(=O)Oc1ccc(SCc2ccc(Cn3cncn3)cc2)cc1Cl.NS(=O)(=O)Oc1ccc(SCc2cccc(Cn3cncn3)c2)cc1Cl.

What is the InChIKey of 1-[[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]methyl]-1,2,4-triazole;4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;[2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;[2-chloro-4-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;1-[[3-(6-methoxynaphthalen-2-yl)phenyl]methyl]-1,2,4-triazole;4-naphthalen-2-yl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?

The InChIKey is ZGEWAPSAPHSQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O.C20H14N4.C20H17N3O.2C16H15ClN4O3S2.C16H11ClN4/c23-21-12-20(9-10-22(21)27-14-17-5-2-1-3-6-17)19-8-4-7-18(11-19)13-26-16-24-15-25-26;21-11-19-8-7-18(10-20(19)12-24-14-22-13-23-24)17-6-5-15-3-1-2-4-16(15)9-17;1-24-20-8-7-18-10-17(5-6-19(18)11-20)16-4-2-3-15(9-16)12-23-14-21-13-22-23;17-15-7-14(5-6-16(15)24-26(18,22)23)25-9-13-3-1-12(2-4-13)8-21-11-19-10-20-21;17-15-7-14(4-5-16(15)24-26(18,22)23)25-9-13-3-1-2-12(6-13)8-21-11-19-10-20-21;17-16-3-1-2-12(7-16)13-4-5-14(8-18)15(6-13)9-21-11-19-10-20-21/h1-12,15-16H,13-14H2;1-10,13-14H,12H2;2-11,13-14H,12H2,1H3;2*1-7,10-11H,8-9H2,(H2,18,22,23);1-7,10-11H,9H2.

What are the key properties of 1-[[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]methyl]-1,2,4-triazole;4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;[2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;[2-chloro-4-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;1-[[3-(6-methoxynaphthalen-2-yl)phenyl]methyl]-1,2,4-triazole;4-naphthalen-2-yl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?

1-[[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]methyl]-1,2,4-triazole;4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;[2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;[2-chloro-4-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;1-[[3-(6-methoxynaphthalen-2-yl)phenyl]methyl]-1,2,4-triazole;4-naphthalen-2-yl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile has a molecular weight of 2118.16 g/mol, XLogP of 22.63, 30 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]methyl]-1,2,4-triazole;4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;[2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;[2-chloro-4-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;1-[[3-(6-methoxynaphthalen-2-yl)phenyl]methyl]-1,2,4-triazole;4-naphthalen-2-yl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 162111426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).