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

C16H12ClN5S — CID 139773729

IUPAC2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole
SMILESClc1c(C#Cc2nc(C3CCC3)cs2)cccc1-c1nn[nH]n1
InChIInChI=1S/C16H12ClN5S/c17-15-11(5-2-6-12(15)16-19-21-22-20-16)7-8-14-18-13(9-23-14)10-3-1-4-10/h2,5-6,9-10H,1,3-4H2,(H,19,20,21,22)
InChIKeyHXZCIZQTAPAQRS-UHFFFAOYSA-N
MW341.83 g/mol
LogP3.64
Rot. Bonds2

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

2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole (PubChem CID 139773729) has the molecular formula C16H12ClN5S and a molecular weight of 341.83 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole
PubChem CID139773729
Molecular FormulaC16H12ClN5S
Molecular Weight341.83 g/mol
Exact Mass341.05
IUPAC Name2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole
SMILESClc1c(C#Cc2nc(C3CCC3)cs2)cccc1-c1nn[nH]n1
InChIInChI=1S/C16H12ClN5S/c17-15-11(5-2-6-12(15)16-19-21-22-20-16)7-8-14-18-13(9-23-14)10-3-1-4-10/h2,5-6,9-10H,1,3-4H2,(H,19,20,21,22)
InChIKeyHXZCIZQTAPAQRS-UHFFFAOYSA-N
XLogP3.64
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.83
LogP ≤ 53.64
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-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline
CID 139773999
4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole
CID 139773895
5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773546
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
CID 139773649
2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid
CID 139773908
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
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-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole
CID 139773659
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-chloro-2-fluorophenyl)-2H-tetrazole
CID 63034901
4-tert-butyl-2-[2-[3-(2H-tetrazol-5-yl)phenyl]ethynyl]-1,3-thiazole
CID 139773922

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole?
The IUPAC name of 2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole (CID 139773729) is 2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole.
What is the SMILES notation for 2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole?
The canonical SMILES for 2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole is Clc1c(C#Cc2nc(C3CCC3)cs2)cccc1-c1nn[nH]n1.
What is the InChIKey of 2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole?
The InChIKey is HXZCIZQTAPAQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5S/c17-15-11(5-2-6-12(15)16-19-21-22-20-16)7-8-14-18-13(9-23-14)10-3-1-4-10/h2,5-6,9-10H,1,3-4H2,(H,19,20,21,22).
What are the key properties of 2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole?
2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole has a molecular weight of 341.83 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole is sourced from PubChem (CID 139773729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).