3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole

C20H25N3OS2 — CID 19719623

IUPAC3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
SMILESCCCc1cc(-c2nnc(SCc3cccc(OC)c3)n2CCC)cs1
InChIInChI=1S/C20H25N3OS2/c1-4-7-18-12-16(14-25-18)19-21-22-20(23(19)10-5-2)26-13-15-8-6-9-17(11-15)24-3/h6,8-9,11-12,14H,4-5,7,10,13H2,1-3H3
InChIKeyDTOOAVOHBIZNOU-UHFFFAOYSA-N
MW387.57 g/mol
LogP5.67
Rot. Bonds9

About 3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole

3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole (PubChem CID 19719623) has the molecular formula C20H25N3OS2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
PubChem CID19719623
Molecular FormulaC20H25N3OS2
Molecular Weight387.57 g/mol
Exact Mass387.14
IUPAC Name3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
SMILESCCCc1cc(-c2nnc(SCc3cccc(OC)c3)n2CCC)cs1
InChIInChI=1S/C20H25N3OS2/c1-4-7-18-12-16(14-25-18)19-21-22-20(23(19)10-5-2)26-13-15-8-6-9-17(11-15)24-3/h6,8-9,11-12,14H,4-5,7,10,13H2,1-3H3
InChIKeyDTOOAVOHBIZNOU-UHFFFAOYSA-N
XLogP5.67
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19718984
3-[(3-methylphenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719769
N-(2-methoxyphenyl)-2-[[4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719699
N-(2,6-diethylphenyl)-2-[[4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719694
4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 19731265
3-(5-bromofuran-2-yl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19724697
3-(3-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3818982
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719393
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19717972
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 17381684

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The IUPAC name of 3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole (CID 19719623) is 3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole is CCCc1cc(-c2nnc(SCc3cccc(OC)c3)n2CCC)cs1.
What is the InChIKey of 3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The InChIKey is DTOOAVOHBIZNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS2/c1-4-7-18-12-16(14-25-18)19-21-22-20(23(19)10-5-2)26-13-15-8-6-9-17(11-15)24-3/h6,8-9,11-12,14H,4-5,7,10,13H2,1-3H3.
What are the key properties of 3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole has a molecular weight of 387.57 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 19719623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).