1-[2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]-3-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1,2,4-triazole

C25H28F2N6OS — CID 139943158

IUPAC1-[2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]-3-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1,2,4-triazole
SMILESCOc1ccc(CSCCCCc2ncn(CC(Cn3cncn3)c3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C25H28F2N6OS/c1-34-22-8-5-19(6-9-22)15-35-11-3-2-4-25-29-18-33(31-25)14-20(13-32-17-28-16-30-32)23-10-7-21(26)12-24(23)27/h5-10,12,16-18,20H,2-4,11,13-15H2,1H3
InChIKeyLPLUKPQOMPVUNP-UHFFFAOYSA-N
MW498.60 g/mol
LogP4.90
Rot. Bonds13

About 1-[2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]-3-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1,2,4-triazole

1-[2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]-3-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1,2,4-triazole (PubChem CID 139943158) has the molecular formula C25H28F2N6OS and a molecular weight of 498.60 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]-3-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]-3-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1,2,4-triazole
PubChem CID139943158
Molecular FormulaC25H28F2N6OS
Molecular Weight498.60 g/mol
Exact Mass498.20
IUPAC Name1-[2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]-3-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1,2,4-triazole
SMILESCOc1ccc(CSCCCCc2ncn(CC(Cn3cncn3)c3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C25H28F2N6OS/c1-34-22-8-5-19(6-9-22)15-35-11-3-2-4-25-29-18-33(31-25)14-20(13-32-17-28-16-30-32)23-10-7-21(26)12-24(23)27/h5-10,12,16-18,20H,2-4,11,13-15H2,1H3
InChIKeyLPLUKPQOMPVUNP-UHFFFAOYSA-N
XLogP4.90
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619152
(2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
CID 102467920
1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4-difluorobenzene
CID 63433827
1-[2-(2,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,4-triazole
CID 54170362
5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole
CID 70150114
1-fluoro-4-[(4-methoxyphenyl)methylsulfanylmethyl]benzene
CID 59882027
3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine
CID 58684174
5-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 43304406
2-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine
CID 139661661
1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine
CID 145344172
1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride
CID 23315452
2-(2,4-difluorophenyl)-1-(6-methoxybenzotriazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46702512

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]-3-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]-3-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1,2,4-triazole (CID 139943158) is 1-[2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]-3-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]-3-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]-3-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1,2,4-triazole is COc1ccc(CSCCCCc2ncn(CC(Cn3cncn3)c3ccc(F)cc3F)n2)cc1.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]-3-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1,2,4-triazole?
The InChIKey is LPLUKPQOMPVUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6OS/c1-34-22-8-5-19(6-9-22)15-35-11-3-2-4-25-29-18-33(31-25)14-20(13-32-17-28-16-30-32)23-10-7-21(26)12-24(23)27/h5-10,12,16-18,20H,2-4,11,13-15H2,1H3.
What are the key properties of 1-[2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]-3-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1,2,4-triazole?
1-[2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]-3-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1,2,4-triazole has a molecular weight of 498.60 g/mol, XLogP of 4.90, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]-3-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1,2,4-triazole is sourced from PubChem (CID 139943158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).