4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole

C16H15N5S — CID 139773824

IUPAC4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole
SMILESCC(C)Cc1csc(C#Cc2cccc(-c3nn[nH]n3)c2)n1
InChIInChI=1S/C16H15N5S/c1-11(2)8-14-10-22-15(17-14)7-6-12-4-3-5-13(9-12)16-18-20-21-19-16/h3-5,9-11H,8H2,1-2H3,(H,18,19,20,21)
InChIKeyXMUXMTWXYRGTKP-UHFFFAOYSA-N
MW309.40 g/mol
LogP2.92
Rot. Bonds3

About 4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole

4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole (PubChem CID 139773824) has the molecular formula C16H15N5S and a molecular weight of 309.40 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole
PubChem CID139773824
Molecular FormulaC16H15N5S
Molecular Weight309.40 g/mol
Exact Mass309.10
IUPAC Name4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole
SMILESCC(C)Cc1csc(C#Cc2cccc(-c3nn[nH]n3)c2)n1
InChIInChI=1S/C16H15N5S/c1-11(2)8-14-10-22-15(17-14)7-6-12-4-3-5-13(9-12)16-18-20-21-19-16/h3-5,9-11H,8H2,1-2H3,(H,18,19,20,21)
InChIKeyXMUXMTWXYRGTKP-UHFFFAOYSA-N
XLogP2.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole
CID 139773922
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
CID 139773649
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 139773937
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773557
2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol
CID 65338140
5-(3-tert-butylphenyl)-2H-tetrazole
CID 22972916
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773731
2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole
CID 139773591
5-(3-methylphenyl)-2H-tetrazole;bis(5-(4-methylphenyl)-2H-tetrazole)
CID 157257840
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773820
2-methyl-N-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]propan-2-amine
CID 139791602
N-(1-cyclopropylethyl)-3-(2H-tetrazol-5-yl)aniline
CID 43732101

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole?
The IUPAC name of 4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole (CID 139773824) is 4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole.
What is the SMILES notation for 4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole?
The canonical SMILES for 4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole is CC(C)Cc1csc(C#Cc2cccc(-c3nn[nH]n3)c2)n1.
What is the InChIKey of 4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole?
The InChIKey is XMUXMTWXYRGTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5S/c1-11(2)8-14-10-22-15(17-14)7-6-12-4-3-5-13(9-12)16-18-20-21-19-16/h3-5,9-11H,8H2,1-2H3,(H,18,19,20,21).
What are the key properties of 4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole?
4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole has a molecular weight of 309.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole is sourced from PubChem (CID 139773824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).