2-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole

C20H19N5S — CID 56902745

IUPAC2-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole
SMILESc1ccc(-n2cc(CN3CCCC3c3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C20H19N5S/c1-2-7-16(8-3-1)25-14-15(22-23-25)13-24-12-6-10-18(24)20-21-17-9-4-5-11-19(17)26-20/h1-5,7-9,11,14,18H,6,10,12-13H2
InChIKeyWAPKYKOAVBBEML-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.21
Rot. Bonds4

About 2-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole

2-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole (PubChem CID 56902745) has the molecular formula C20H19N5S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole
PubChem CID56902745
Molecular FormulaC20H19N5S
Molecular Weight361.47 g/mol
Exact Mass361.14
IUPAC Name2-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole
SMILESc1ccc(-n2cc(CN3CCCC3c3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C20H19N5S/c1-2-7-16(8-3-1)25-14-15(22-23-25)13-24-12-6-10-18(24)20-21-17-9-4-5-11-19(17)26-20/h1-5,7-9,11,14,18H,6,10,12-13H2
InChIKeyWAPKYKOAVBBEML-UHFFFAOYSA-N
XLogP4.21
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole (CID 56902745) is 2-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole is c1ccc(-n2cc(CN3CCCC3c3nc4ccccc4s3)nn2)cc1.
What is the InChIKey of 2-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole?
The InChIKey is WAPKYKOAVBBEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5S/c1-2-7-16(8-3-1)25-14-15(22-23-25)13-24-12-6-10-18(24)20-21-17-9-4-5-11-19(17)26-20/h1-5,7-9,11,14,18H,6,10,12-13H2.
What are the key properties of 2-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole?
2-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole has a molecular weight of 361.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 56902745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).