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

C16H14N6S — CID 139773999

IUPAC4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline
SMILESNc1ccc(C#Cc2nc(C3CCC3)cs2)cc1-c1nn[nH]n1
InChIInChI=1S/C16H14N6S/c17-13-6-4-10(8-12(13)16-19-21-22-20-16)5-7-15-18-14(9-23-15)11-2-1-3-11/h4,6,8-9,11H,1-3,17H2,(H,19,20,21,22)
InChIKeyBXNNCQHVQGSTRO-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.57
Rot. Bonds2

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

4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline (PubChem CID 139773999) has the molecular formula C16H14N6S and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound Name4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline
PubChem CID139773999
Molecular FormulaC16H14N6S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline
SMILESNc1ccc(C#Cc2nc(C3CCC3)cs2)cc1-c1nn[nH]n1
InChIInChI=1S/C16H14N6S/c17-13-6-4-10(8-12(13)16-19-21-22-20-16)5-7-15-18-14(9-23-15)11-2-1-3-11/h4,6,8-9,11H,1-3,17H2,(H,19,20,21,22)
InChIKeyBXNNCQHVQGSTRO-UHFFFAOYSA-N
XLogP2.57
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline?
The IUPAC name of 4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline (CID 139773999) is 4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for 4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for 4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline is Nc1ccc(C#Cc2nc(C3CCC3)cs2)cc1-c1nn[nH]n1.
What is the InChIKey of 4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline?
The InChIKey is BXNNCQHVQGSTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S/c17-13-6-4-10(8-12(13)16-19-21-22-20-16)5-7-15-18-14(9-23-15)11-2-1-3-11/h4,6,8-9,11H,1-3,17H2,(H,19,20,21,22).
What are the key properties of 4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline?
4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline has a molecular weight of 322.40 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 139773999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).