4-methyl-5-[phenyl-(4-propyltriazol-1-yl)methyl]-1,3-thiazole

C16H18N4S — CID 71455326

IUPAC4-methyl-5-[phenyl-(4-propyltriazol-1-yl)methyl]-1,3-thiazole
SMILESCCCc1cn(C(c2ccccc2)c2scnc2C)nn1
InChIInChI=1S/C16H18N4S/c1-3-7-14-10-20(19-18-14)15(13-8-5-4-6-9-13)16-12(2)17-11-21-16/h4-6,8-11,15H,3,7H2,1-2H3
InChIKeyQGNVUDBUBGDCNR-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.63
Rot. Bonds5

About 4-methyl-5-[phenyl-(4-propyltriazol-1-yl)methyl]-1,3-thiazole

4-methyl-5-[phenyl-(4-propyltriazol-1-yl)methyl]-1,3-thiazole (PubChem CID 71455326) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-methyl-5-[phenyl-(4-propyltriazol-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-5-[phenyl-(4-propyltriazol-1-yl)methyl]-1,3-thiazole
PubChem CID71455326
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name4-methyl-5-[phenyl-(4-propyltriazol-1-yl)methyl]-1,3-thiazole
SMILESCCCc1cn(C(c2ccccc2)c2scnc2C)nn1
InChIInChI=1S/C16H18N4S/c1-3-7-14-10-20(19-18-14)15(13-8-5-4-6-9-13)16-12(2)17-11-21-16/h4-6,8-11,15H,3,7H2,1-2H3
InChIKeyQGNVUDBUBGDCNR-UHFFFAOYSA-N
XLogP3.63
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[phenyl-(4-propyltriazol-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 4-methyl-5-[phenyl-(4-propyltriazol-1-yl)methyl]-1,3-thiazole (CID 71455326) is 4-methyl-5-[phenyl-(4-propyltriazol-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-5-[phenyl-(4-propyltriazol-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-methyl-5-[phenyl-(4-propyltriazol-1-yl)methyl]-1,3-thiazole is CCCc1cn(C(c2ccccc2)c2scnc2C)nn1.
What is the InChIKey of 4-methyl-5-[phenyl-(4-propyltriazol-1-yl)methyl]-1,3-thiazole?
The InChIKey is QGNVUDBUBGDCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-3-7-14-10-20(19-18-14)15(13-8-5-4-6-9-13)16-12(2)17-11-21-16/h4-6,8-11,15H,3,7H2,1-2H3.
What are the key properties of 4-methyl-5-[phenyl-(4-propyltriazol-1-yl)methyl]-1,3-thiazole?
4-methyl-5-[phenyl-(4-propyltriazol-1-yl)methyl]-1,3-thiazole has a molecular weight of 298.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[phenyl-(4-propyltriazol-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 71455326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).