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

C14H11N5S2 — CID 139773895

IUPAC4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole
SMILESC(#Cc1nc(C2CCC2)cs1)c1ccc(-c2nn[nH]n2)s1
InChIInChI=1S/C14H11N5S2/c1-2-9(3-1)11-8-20-13(15-11)7-5-10-4-6-12(21-10)14-16-18-19-17-14/h4,6,8-9H,1-3H2,(H,16,17,18,19)
InChIKeyPCIXGPNFEBBCFP-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.05
Rot. Bonds2

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

4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole (PubChem CID 139773895) has the molecular formula C14H11N5S2 and a molecular weight of 313.41 g/mol. Its IUPAC name is 4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole
PubChem CID139773895
Molecular FormulaC14H11N5S2
Molecular Weight313.41 g/mol
Exact Mass313.05
IUPAC Name4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole
SMILESC(#Cc1nc(C2CCC2)cs1)c1ccc(-c2nn[nH]n2)s1
InChIInChI=1S/C14H11N5S2/c1-2-9(3-1)11-8-20-13(15-11)7-5-10-4-6-12(21-10)14-16-18-19-17-14/h4,6,8-9H,1-3H2,(H,16,17,18,19)
InChIKeyPCIXGPNFEBBCFP-UHFFFAOYSA-N
XLogP3.05
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
2-[2-[2-chloro-3-(2H-tetrazol-5-yl)phenyl]ethynyl]-4-cyclobutyl-1,3-thiazole
CID 139773729
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
5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773546
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773731
2-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]carbamoyl]-4-methyl-3-(2H-tetrazol-5-yl)benzoic acid
CID 139773908
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
ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate
CID 139773533
4-cyclopropyl-1,3-thiazole-2-carbonitrile
CID 71748573

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole?
The IUPAC name of 4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole (CID 139773895) is 4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole.
What is the SMILES notation for 4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole?
The canonical SMILES for 4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole is C(#Cc1nc(C2CCC2)cs1)c1ccc(-c2nn[nH]n2)s1.
What is the InChIKey of 4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole?
The InChIKey is PCIXGPNFEBBCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5S2/c1-2-9(3-1)11-8-20-13(15-11)7-5-10-4-6-12(21-10)14-16-18-19-17-14/h4,6,8-9H,1-3H2,(H,16,17,18,19).
What are the key properties of 4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole?
4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole has a molecular weight of 313.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-[2-[5-(2H-tetrazol-5-yl)thiophen-2-yl]ethynyl]-1,3-thiazole is sourced from PubChem (CID 139773895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).