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

C16H15N5S — CID 139773922

IUPAC4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(C#Cc2cccc(-c3nn[nH]n3)c2)n1
InChIInChI=1S/C16H15N5S/c1-16(2,3)13-10-22-14(17-13)8-7-11-5-4-6-12(9-11)15-18-20-21-19-15/h4-6,9-10H,1-3H3,(H,18,19,20,21)
InChIKeyQIPUBQVBYHPPHF-UHFFFAOYSA-N
MW309.40 g/mol
LogP3.02
Rot. Bonds1

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

4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole (PubChem CID 139773922) has the molecular formula C16H15N5S and a molecular weight of 309.40 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole
PubChem CID139773922
Molecular FormulaC16H15N5S
Molecular Weight309.40 g/mol
Exact Mass309.10
IUPAC Name4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(C#Cc2cccc(-c3nn[nH]n3)c2)n1
InChIInChI=1S/C16H15N5S/c1-16(2,3)13-10-22-14(17-13)8-7-11-5-4-6-12(9-11)15-18-20-21-19-15/h4-6,9-10H,1-3H3,(H,18,19,20,21)
InChIKeyQIPUBQVBYHPPHF-UHFFFAOYSA-N
XLogP3.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.02
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-(2-methylpropyl)-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole
CID 139773824
5-(3-tert-butylphenyl)-2H-tetrazole
CID 22972916
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
CID 139773649
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773557
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-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773731
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
5-(3-isothiocyanatophenyl)-2H-tetrazole
CID 88852474
2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol
CID 65338140
3-(2H-tetrazol-5-yl)-N-(thiophen-2-ylmethyl)aniline
CID 43732043
2-methyl-N-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]propan-2-amine
CID 139791602

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole (CID 139773922) is 4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole is CC(C)(C)c1csc(C#Cc2cccc(-c3nn[nH]n3)c2)n1.
What is the InChIKey of 4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole?
The InChIKey is QIPUBQVBYHPPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5S/c1-16(2,3)13-10-22-14(17-13)8-7-11-5-4-6-12(9-11)15-18-20-21-19-15/h4-6,9-10H,1-3H3,(H,18,19,20,21).
What are the key properties of 4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole?
4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole has a molecular weight of 309.40 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole is sourced from PubChem (CID 139773922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).