2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole

C15H11N5S2 — CID 57382664

IUPAC2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole
SMILESc1cncc(-n2cc(CSc3nc4ccccc4s3)nn2)c1
InChIInChI=1S/C15H11N5S2/c1-2-6-14-13(5-1)17-15(22-14)21-10-11-9-20(19-18-11)12-4-3-7-16-8-12/h1-9H,10H2
InChIKeyUCPYRFKZAGOUDV-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.56
Rot. Bonds4

About 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole

2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 57382664) has the molecular formula C15H11N5S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole
PubChem CID57382664
Molecular FormulaC15H11N5S2
Molecular Weight325.42 g/mol
Exact Mass325.05
IUPAC Name2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole
SMILESc1cncc(-n2cc(CSc3nc4ccccc4s3)nn2)c1
InChIInChI=1S/C15H11N5S2/c1-2-6-14-13(5-1)17-15(22-14)21-10-11-9-20(19-18-11)12-4-3-7-16-8-12/h1-9H,10H2
InChIKeyUCPYRFKZAGOUDV-UHFFFAOYSA-N
XLogP3.56
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole (CID 57382664) is 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole is c1cncc(-n2cc(CSc3nc4ccccc4s3)nn2)c1.
What is the InChIKey of 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is UCPYRFKZAGOUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5S2/c1-2-6-14-13(5-1)17-15(22-14)21-10-11-9-20(19-18-11)12-4-3-7-16-8-12/h1-9H,10H2.
What are the key properties of 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole?
2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 325.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 57382664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).