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

C18H17N5OS2 — CID 7940465

IUPAC4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2nc(CSc3nnc4nc(C)cc(C)n34)cs2)cc1
InChIInChI=1S/C18H17N5OS2/c1-11-8-12(2)23-17(19-11)21-22-18(23)26-10-14-9-25-16(20-14)13-4-6-15(24-3)7-5-13/h4-9H,10H2,1-3H3
InChIKeyIZNGTVRMFKCPRC-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.17
Rot. Bonds5

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

4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole (PubChem CID 7940465) has the molecular formula C18H17N5OS2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
PubChem CID7940465
Molecular FormulaC18H17N5OS2
Molecular Weight383.50 g/mol
Exact Mass383.09
IUPAC Name4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2nc(CSc3nnc4nc(C)cc(C)n34)cs2)cc1
InChIInChI=1S/C18H17N5OS2/c1-11-8-12(2)23-17(19-11)21-22-18(23)26-10-14-9-25-16(20-14)13-4-6-15(24-3)7-5-13/h4-9H,10H2,1-3H3
InChIKeyIZNGTVRMFKCPRC-UHFFFAOYSA-N
XLogP4.17
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.17
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-thiophen-3-yl-1,3-thiazole
CID 8747825
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-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31393737
2-(4-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31103068
2-(3-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 42989865
3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7770120
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
1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24522023
4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31102961
4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31104142
2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31275785
2-(3,4-dimethoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31280363

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-(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole (CID 7940465) is 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole is COc1ccc(-c2nc(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]-2-(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is IZNGTVRMFKCPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS2/c1-11-8-12(2)23-17(19-11)21-22-18(23)26-10-14-9-25-16(20-14)13-4-6-15(24-3)7-5-13/h4-9H,10H2,1-3H3.
What are the key properties of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole?
4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 383.50 g/mol, XLogP of 4.17, 5 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-(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 7940465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).