4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine

C18H18N6S2 — CID 7830040

IUPAC4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nnc4nc(C)cc(C)n34)cs2)cc1
InChIInChI=1S/C18H18N6S2/c1-11-4-6-14(7-5-11)20-17-21-15(9-25-17)10-26-18-23-22-16-19-12(2)8-13(3)24(16)18/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyPOZPZABNMRBZOY-UHFFFAOYSA-N
MW382.52 g/mol
LogP4.54
Rot. Bonds5

About 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine

4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 7830040) has the molecular formula C18H18N6S2 and a molecular weight of 382.52 g/mol. Its IUPAC name is 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
PubChem CID7830040
Molecular FormulaC18H18N6S2
Molecular Weight382.52 g/mol
Exact Mass382.10
IUPAC Name4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nnc4nc(C)cc(C)n34)cs2)cc1
InChIInChI=1S/C18H18N6S2/c1-11-4-6-14(7-5-11)20-17-21-15(9-25-17)10-26-18-23-22-16-19-12(2)8-13(3)24(16)18/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyPOZPZABNMRBZOY-UHFFFAOYSA-N
XLogP4.54
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 7940465
4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 8747825
4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 7161395
N-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 7603403
4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 7892282
4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 5181401
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 18775053
2-[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide
CID 2527051
3-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
CID 40569985
N-(4-methoxyphenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine
CID 7894579
4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 2345699
4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 18268583

Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine (CID 7830040) is 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine is Cc1ccc(Nc2nc(CSc3nnc4nc(C)cc(C)n34)cs2)cc1.
What is the InChIKey of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is POZPZABNMRBZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6S2/c1-11-4-6-14(7-5-11)20-17-21-15(9-25-17)10-26-18-23-22-16-19-12(2)8-13(3)24(16)18/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 382.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 7830040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).