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

C18H16N4S2 — CID 2543587

IUPAC2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCc1ccccc1-n1c(C)nnc1SCc1nc2ccccc2s1
InChIInChI=1S/C18H16N4S2/c1-12-7-3-5-9-15(12)22-13(2)20-21-18(22)23-11-17-19-14-8-4-6-10-16(14)24-17/h3-10H,11H2,1-2H3
InChIKeyJVHKCESNBIOLIT-UHFFFAOYSA-N
MW352.49 g/mol
LogP4.79
Rot. Bonds4

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

2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (PubChem CID 2543587) has the molecular formula C18H16N4S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
PubChem CID2543587
Molecular FormulaC18H16N4S2
Molecular Weight352.49 g/mol
Exact Mass352.08
IUPAC Name2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCc1ccccc1-n1c(C)nnc1SCc1nc2ccccc2s1
InChIInChI=1S/C18H16N4S2/c1-12-7-3-5-9-15(12)22-13(2)20-21-18(22)23-11-17-19-14-8-4-6-10-16(14)24-17/h3-10H,11H2,1-2H3
InChIKeyJVHKCESNBIOLIT-UHFFFAOYSA-N
XLogP4.79
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Methylthiazoletetrazolium
CID 64966
3-(1,3-Benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine
CID 2603763
6-(Benzothiazol-2-ylsulfanylmethyl)-N-p-tolyl-[1,3,5]triazine-2,4-diamine
CID 1076245
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1746420
1-(3-methylphenyl)-5-{[(2-phenyl-1,3-thiazol-4-yl)methyl]sulfanyl}-1H-1,2,3,4-tetrazole
CID 2088982
2-Methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepine
CID 11663526
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1617603
2-{4-[(1-Benzyl-1H-tetrazol-5-yl)-phenyl-methyl]-piperazin-1-yl}-benzothiazole
CID 644467
2-[5-(4-Isopropyl-phenyl)-tetrazol-2-ylmethyl]-benzothiazole
CID 647568
2-(5-p-Tolyl-tetrazol-2-ylmethyl)-benzothiazole
CID 651908
1-(Benzo[d]thiazol-2-yl)-3-methyl-4-phenyl-1H-pyrazol-5-amine
CID 756028
2-({4-allyl-5-[(1,3-benzothiazol-2-ylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-benzylacetamide
CID 1632798

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (CID 2543587) is 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is Cc1ccccc1-n1c(C)nnc1SCc1nc2ccccc2s1.
What is the InChIKey of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is JVHKCESNBIOLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S2/c1-12-7-3-5-9-15(12)22-13(2)20-21-18(22)23-11-17-19-14-8-4-6-10-16(14)24-17/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 352.49 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 2543587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).