1-[4-[[(2R,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methylsulfanylmethyl]phenyl]-1,2,4-triazole

C23H22Cl2N6OS — CID 18646488

About 1-[4-[[(2R,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methylsulfanylmethyl]phenyl]-1,2,4-triazole

1-[4-[[(2R,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methylsulfanylmethyl]phenyl]-1,2,4-triazole (PubChem CID 18646488) has the molecular formula C23H22Cl2N6OS and a molecular weight of 501.44 g/mol. Its IUPAC name is 1-[4-[[(2R,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methylsulfanylmethyl]phenyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 1-[4-[[(2R,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methylsulfanylmethyl]phenyl]-1,2,4-triazole
• PubChem CID: 18646488
• Molecular Formula: C23H22Cl2N6OS
• Molecular Weight: 501.44 g/mol
• Exact Mass: 500.10
• IUPAC Name: 1-[4-[[(2R,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methylsulfanylmethyl]phenyl]-1,2,4-triazole
• SMILES: Clc1ccc([C@@]2(Cn3cncn3)CC[C@H](CSCc3ccc(-n4cncn4)cc3)O2)c(Cl)c1
• InChI: InChI=1S/C23H22Cl2N6OS/c24-18-3-6-21(22(25)9-18)23(12-30-15-26-13-28-30)8-7-20(32-23)11-33-10-17-1-4-19(5-2-17)31-16-27-14-29-31/h1-6,9,13-16,20H,7-8,10-12H2/t20-,23+/m1/s1
• InChIKey: DYVXCVNHUZVZTH-OFNKIYASSA-N
• XLogP: 5.17
• TPSA: 70.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methylsulfanylmethyl]phenyl]-1,2,4-triazole?

The IUPAC name of 1-[4-[[(2R,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methylsulfanylmethyl]phenyl]-1,2,4-triazole (CID 18646488) is 1-[4-[[(2R,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methylsulfanylmethyl]phenyl]-1,2,4-triazole.

What is the SMILES notation for 1-[4-[[(2R,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methylsulfanylmethyl]phenyl]-1,2,4-triazole?

The canonical SMILES for 1-[4-[[(2R,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methylsulfanylmethyl]phenyl]-1,2,4-triazole is Clc1ccc([C@@]2(Cn3cncn3)CC[C@H](CSCc3ccc(-n4cncn4)cc3)O2)c(Cl)c1.

What is the InChIKey of 1-[4-[[(2R,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methylsulfanylmethyl]phenyl]-1,2,4-triazole?

The InChIKey is DYVXCVNHUZVZTH-OFNKIYASSA-N. The full InChI is InChI=1S/C23H22Cl2N6OS/c24-18-3-6-21(22(25)9-18)23(12-30-15-26-13-28-30)8-7-20(32-23)11-33-10-17-1-4-19(5-2-17)31-16-27-14-29-31/h1-6,9,13-16,20H,7-8,10-12H2/t20-,23+/m1/s1.

What are the key properties of 1-[4-[[(2R,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methylsulfanylmethyl]phenyl]-1,2,4-triazole?

1-[4-[[(2R,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methylsulfanylmethyl]phenyl]-1,2,4-triazole has a molecular weight of 501.44 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(2R,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methylsulfanylmethyl]phenyl]-1,2,4-triazole is sourced from PubChem (CID 18646488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).