5-(4-propan-2-yltriazol-1-yl)-1,3-benzothiazole

C12H12N4S — CID 168797809

IUPAC5-(4-propan-2-yltriazol-1-yl)-1,3-benzothiazole
SMILESCC(C)c1cn(-c2ccc3scnc3c2)nn1
InChIInChI=1S/C12H12N4S/c1-8(2)11-6-16(15-14-11)9-3-4-12-10(5-9)13-7-17-12/h3-8H,1-2H3
InChIKeyDTTCWVAHQIEHHY-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.00
Rot. Bonds2

About 5-(4-propan-2-yltriazol-1-yl)-1,3-benzothiazole

5-(4-propan-2-yltriazol-1-yl)-1,3-benzothiazole (PubChem CID 168797809) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 5-(4-propan-2-yltriazol-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-(4-propan-2-yltriazol-1-yl)-1,3-benzothiazole
PubChem CID168797809
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name5-(4-propan-2-yltriazol-1-yl)-1,3-benzothiazole
SMILESCC(C)c1cn(-c2ccc3scnc3c2)nn1
InChIInChI=1S/C12H12N4S/c1-8(2)11-6-16(15-14-11)9-3-4-12-10(5-9)13-7-17-12/h3-8H,1-2H3
InChIKeyDTTCWVAHQIEHHY-UHFFFAOYSA-N
XLogP3.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-propan-2-yltriazol-1-yl)-1,3-benzothiazole?
The IUPAC name of 5-(4-propan-2-yltriazol-1-yl)-1,3-benzothiazole (CID 168797809) is 5-(4-propan-2-yltriazol-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 5-(4-propan-2-yltriazol-1-yl)-1,3-benzothiazole?
The canonical SMILES for 5-(4-propan-2-yltriazol-1-yl)-1,3-benzothiazole is CC(C)c1cn(-c2ccc3scnc3c2)nn1.
What is the InChIKey of 5-(4-propan-2-yltriazol-1-yl)-1,3-benzothiazole?
The InChIKey is DTTCWVAHQIEHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-8(2)11-6-16(15-14-11)9-3-4-12-10(5-9)13-7-17-12/h3-8H,1-2H3.
What are the key properties of 5-(4-propan-2-yltriazol-1-yl)-1,3-benzothiazole?
5-(4-propan-2-yltriazol-1-yl)-1,3-benzothiazole has a molecular weight of 244.32 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propan-2-yltriazol-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 168797809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).