4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole

C15H13N5S3 — CID 8747825

IUPAC4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
SMILESCc1cc(C)n2c(SCc3csc(-c4ccsc4)n3)nnc2n1
InChIInChI=1S/C15H13N5S3/c1-9-5-10(2)20-14(16-9)18-19-15(20)23-8-12-7-22-13(17-12)11-3-4-21-6-11/h3-7H,8H2,1-2H3
InChIKeyCLRQDICVJBMXDX-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.22
Rot. Bonds4

About 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole

4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole (PubChem CID 8747825) has the molecular formula C15H13N5S3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
PubChem CID8747825
Molecular FormulaC15H13N5S3
Molecular Weight359.51 g/mol
Exact Mass359.03
IUPAC Name4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
SMILESCc1cc(C)n2c(SCc3csc(-c4ccsc4)n3)nnc2n1
InChIInChI=1S/C15H13N5S3/c1-9-5-10(2)20-14(16-9)18-19-15(20)23-8-12-7-22-13(17-12)11-3-4-21-6-11/h3-7H,8H2,1-2H3
InChIKeyCLRQDICVJBMXDX-UHFFFAOYSA-N
XLogP4.22
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 8751448
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
4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 8880989
4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 30764305
4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 27931128
4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 30036894
4-[4-ethyl-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 8946100
4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 36750966
4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 17457985
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 8841500
2-thiophen-3-yl-4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 134010875

Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole?
The IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole (CID 8747825) is 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole.
What is the SMILES notation for 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole?
The canonical SMILES for 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole is Cc1cc(C)n2c(SCc3csc(-c4ccsc4)n3)nnc2n1.
What is the InChIKey of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole?
The InChIKey is CLRQDICVJBMXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5S3/c1-9-5-10(2)20-14(16-9)18-19-15(20)23-8-12-7-22-13(17-12)11-3-4-21-6-11/h3-7H,8H2,1-2H3.
What are the key properties of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole?
4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole has a molecular weight of 359.51 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 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]-2-thiophen-3-yl-1,3-thiazole is sourced from PubChem (CID 8747825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).