2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole

C22H17N5S2 — CID 2365293

IUPAC2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCc1ccccc1-n1c(SCc2nc3ccccc3s2)nnc1-c1cccnc1
InChIInChI=1S/C22H17N5S2/c1-15-7-2-4-10-18(15)27-21(16-8-6-12-23-13-16)25-26-22(27)28-14-20-24-17-9-3-5-11-19(17)29-20/h2-13H,14H2,1H3
InChIKeyUHBZXPOJABNGGN-UHFFFAOYSA-N
MW415.55 g/mol
LogP5.54
Rot. Bonds5

About 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole

2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (PubChem CID 2365293) has the molecular formula C22H17N5S2 and a molecular weight of 415.55 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
PubChem CID2365293
Molecular FormulaC22H17N5S2
Molecular Weight415.55 g/mol
Exact Mass415.09
IUPAC Name2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCc1ccccc1-n1c(SCc2nc3ccccc3s2)nnc1-c1cccnc1
InChIInChI=1S/C22H17N5S2/c1-15-7-2-4-10-18(15)27-21(16-8-6-12-23-13-16)25-26-22(27)28-14-20-24-17-9-3-5-11-19(17)29-20/h2-13H,14H2,1H3
InChIKeyUHBZXPOJABNGGN-UHFFFAOYSA-N
XLogP5.54
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.55
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 2406967
3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 35164092
3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 29461594
3-methyl-5-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18147404
2-methyl-7-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482363
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pent-2-enenitrile
CID 135929118
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 37326560
3-tert-butyl-5-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31529792
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4267590
6-chloro-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 31713133
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476
3-[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 55384332

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (CID 2365293) is 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is Cc1ccccc1-n1c(SCc2nc3ccccc3s2)nnc1-c1cccnc1.
What is the InChIKey of 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is UHBZXPOJABNGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5S2/c1-15-7-2-4-10-18(15)27-21(16-8-6-12-23-13-16)25-26-22(27)28-14-20-24-17-9-3-5-11-19(17)29-20/h2-13H,14H2,1H3.
What are the key properties of 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 415.55 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 2365293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).