N-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide

C16H12N6OS — CID 155567913

IUPACN-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide
SMILESO=C(Cn1cc(-c2ccncc2)nn1)Nc1nc2ccccc2s1
InChIInChI=1S/C16H12N6OS/c23-15(19-16-18-12-3-1-2-4-14(12)24-16)10-22-9-13(20-21-22)11-5-7-17-8-6-11/h1-9H,10H2,(H,18,19,23)
InChIKeyYHCRRFIZNDWMFJ-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.59
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide (PubChem CID 155567913) has the molecular formula C16H12N6OS and a molecular weight of 336.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide
PubChem CID155567913
Molecular FormulaC16H12N6OS
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide
SMILESO=C(Cn1cc(-c2ccncc2)nn1)Nc1nc2ccccc2s1
InChIInChI=1S/C16H12N6OS/c23-15(19-16-18-12-3-1-2-4-14(12)24-16)10-22-9-13(20-21-22)11-5-7-17-8-6-11/h1-9H,10H2,(H,18,19,23)
InChIKeyYHCRRFIZNDWMFJ-UHFFFAOYSA-N
XLogP2.59
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide (CID 155567913) is N-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide is O=C(Cn1cc(-c2ccncc2)nn1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide?
The InChIKey is YHCRRFIZNDWMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6OS/c23-15(19-16-18-12-3-1-2-4-14(12)24-16)10-22-9-13(20-21-22)11-5-7-17-8-6-11/h1-9H,10H2,(H,18,19,23).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide has a molecular weight of 336.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide is sourced from PubChem (CID 155567913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).