4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C25H24N8S — CID 60558809

IUPAC4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(-n2c(SCc3nnnn3-c3c(C)cccc3C)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C25H24N8S/c1-16-8-9-21(14-19(16)4)32-24(20-10-12-26-13-11-20)28-29-25(32)34-15-22-27-30-31-33(22)23-17(2)6-5-7-18(23)3/h5-14H,15H2,1-4H3
InChIKeyQVRCULBIPIKIRG-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.83
Rot. Bonds6

About 4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 60558809) has the molecular formula C25H24N8S and a molecular weight of 468.59 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID60558809
Molecular FormulaC25H24N8S
Molecular Weight468.59 g/mol
Exact Mass468.18
IUPAC Name4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(-n2c(SCc3nnnn3-c3c(C)cccc3C)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C25H24N8S/c1-16-8-9-21(14-19(16)4)32-24(20-10-12-26-13-11-20)28-29-25(32)34-15-22-27-30-31-33(22)23-17(2)6-5-7-18(23)3/h5-14H,15H2,1-4H3
InChIKeyQVRCULBIPIKIRG-UHFFFAOYSA-N
XLogP4.83
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
CID 55988006
4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 27043498
4-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 31723229
3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 78827074
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 31802540
4-[4-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112776974
4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 3770876
4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418425
1-(4-chlorophenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1296390
7-chloro-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46610849
5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 30777342
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41167325

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 60558809) is 4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is Cc1ccc(-n2c(SCc3nnnn3-c3c(C)cccc3C)nnc2-c2ccncc2)cc1C.
What is the InChIKey of 4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is QVRCULBIPIKIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8S/c1-16-8-9-21(14-19(16)4)32-24(20-10-12-26-13-11-20)28-29-25(32)34-15-22-27-30-31-33(22)23-17(2)6-5-7-18(23)3/h5-14H,15H2,1-4H3.
What are the key properties of 4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 468.59 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 60558809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).