4-ethyl-2-[(4-pyrimidin-5-yltriazol-1-yl)methyl]-1,3-thiazole

C12H12N6S — CID 72848153

IUPAC4-ethyl-2-[(4-pyrimidin-5-yltriazol-1-yl)methyl]-1,3-thiazole
SMILESCCc1csc(Cn2cc(-c3cncnc3)nn2)n1
InChIInChI=1S/C12H12N6S/c1-2-10-7-19-12(15-10)6-18-5-11(16-17-18)9-3-13-8-14-4-9/h3-5,7-8H,2,6H2,1H3
InChIKeyUHLASRLZQFDOCI-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.80
Rot. Bonds4

About 4-ethyl-2-[(4-pyrimidin-5-yltriazol-1-yl)methyl]-1,3-thiazole

4-ethyl-2-[(4-pyrimidin-5-yltriazol-1-yl)methyl]-1,3-thiazole (PubChem CID 72848153) has the molecular formula C12H12N6S and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-ethyl-2-[(4-pyrimidin-5-yltriazol-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-ethyl-2-[(4-pyrimidin-5-yltriazol-1-yl)methyl]-1,3-thiazole
PubChem CID72848153
Molecular FormulaC12H12N6S
Molecular Weight272.34 g/mol
Exact Mass272.08
IUPAC Name4-ethyl-2-[(4-pyrimidin-5-yltriazol-1-yl)methyl]-1,3-thiazole
SMILESCCc1csc(Cn2cc(-c3cncnc3)nn2)n1
InChIInChI=1S/C12H12N6S/c1-2-10-7-19-12(15-10)6-18-5-11(16-17-18)9-3-13-8-14-4-9/h3-5,7-8H,2,6H2,1H3
InChIKeyUHLASRLZQFDOCI-UHFFFAOYSA-N
XLogP1.80
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(4-pyrimidin-5-yltriazol-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 4-ethyl-2-[(4-pyrimidin-5-yltriazol-1-yl)methyl]-1,3-thiazole (CID 72848153) is 4-ethyl-2-[(4-pyrimidin-5-yltriazol-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-ethyl-2-[(4-pyrimidin-5-yltriazol-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-ethyl-2-[(4-pyrimidin-5-yltriazol-1-yl)methyl]-1,3-thiazole is CCc1csc(Cn2cc(-c3cncnc3)nn2)n1.
What is the InChIKey of 4-ethyl-2-[(4-pyrimidin-5-yltriazol-1-yl)methyl]-1,3-thiazole?
The InChIKey is UHLASRLZQFDOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6S/c1-2-10-7-19-12(15-10)6-18-5-11(16-17-18)9-3-13-8-14-4-9/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 4-ethyl-2-[(4-pyrimidin-5-yltriazol-1-yl)methyl]-1,3-thiazole?
4-ethyl-2-[(4-pyrimidin-5-yltriazol-1-yl)methyl]-1,3-thiazole has a molecular weight of 272.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(4-pyrimidin-5-yltriazol-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 72848153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).