4-(3-bromo-2-pyridinyl)-5-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,3-thiazole

C18H17BrN6S — CID 59759777

IUPAC4-(3-bromo-2-pyridinyl)-5-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,3-thiazole
SMILESCCCc1c(Cc2scnc2-c2ncccc2Br)ncn2nc(C)nc12
InChIInChI=1S/C18H17BrN6S/c1-3-5-12-14(21-9-25-18(12)23-11(2)24-25)8-15-17(22-10-26-15)16-13(19)6-4-7-20-16/h4,6-7,9-10H,3,5,8H2,1-2H3
InChIKeyNXZIKXDSXNGPDE-UHFFFAOYSA-N
MW429.35 g/mol
LogP4.26
Rot. Bonds5

About 4-(3-bromo-2-pyridinyl)-5-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,3-thiazole

4-(3-bromo-2-pyridinyl)-5-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,3-thiazole (PubChem CID 59759777) has the molecular formula C18H17BrN6S and a molecular weight of 429.35 g/mol. Its IUPAC name is 4-(3-bromo-2-pyridinyl)-5-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(3-bromo-2-pyridinyl)-5-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,3-thiazole
PubChem CID59759777
Molecular FormulaC18H17BrN6S
Molecular Weight429.35 g/mol
Exact Mass428.04
IUPAC Name4-(3-bromo-2-pyridinyl)-5-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,3-thiazole
SMILESCCCc1c(Cc2scnc2-c2ncccc2Br)ncn2nc(C)nc12
InChIInChI=1S/C18H17BrN6S/c1-3-5-12-14(21-9-25-18(12)23-11(2)24-25)8-15-17(22-10-26-15)16-13(19)6-4-7-20-16/h4,6-7,9-10H,3,5,8H2,1-2H3
InChIKeyNXZIKXDSXNGPDE-UHFFFAOYSA-N
XLogP4.26
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-pyridinyl)-5-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,3-thiazole?
The IUPAC name of 4-(3-bromo-2-pyridinyl)-5-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,3-thiazole (CID 59759777) is 4-(3-bromo-2-pyridinyl)-5-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-(3-bromo-2-pyridinyl)-5-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-(3-bromo-2-pyridinyl)-5-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,3-thiazole is CCCc1c(Cc2scnc2-c2ncccc2Br)ncn2nc(C)nc12.
What is the InChIKey of 4-(3-bromo-2-pyridinyl)-5-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,3-thiazole?
The InChIKey is NXZIKXDSXNGPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6S/c1-3-5-12-14(21-9-25-18(12)23-11(2)24-25)8-15-17(22-10-26-15)16-13(19)6-4-7-20-16/h4,6-7,9-10H,3,5,8H2,1-2H3.
What are the key properties of 4-(3-bromo-2-pyridinyl)-5-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,3-thiazole?
4-(3-bromo-2-pyridinyl)-5-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,3-thiazole has a molecular weight of 429.35 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-pyridinyl)-5-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 59759777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).