4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C21H19N5S — CID 57399119

IUPAC4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESc1ccc(C2CCCc3sc(Nc4ccc(-n5cncn5)cc4)nc32)cc1
InChIInChI=1S/C21H19N5S/c1-2-5-15(6-3-1)18-7-4-8-19-20(18)25-21(27-19)24-16-9-11-17(12-10-16)26-14-22-13-23-26/h1-3,5-6,9-14,18H,4,7-8H2,(H,24,25)
InChIKeyQVXKOSZHSRZAMP-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.94
Rot. Bonds4

About 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 57399119) has the molecular formula C21H19N5S and a molecular weight of 373.49 g/mol. Its IUPAC name is 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID57399119
Molecular FormulaC21H19N5S
Molecular Weight373.49 g/mol
Exact Mass373.14
IUPAC Name4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESc1ccc(C2CCCc3sc(Nc4ccc(-n5cncn5)cc4)nc32)cc1
InChIInChI=1S/C21H19N5S/c1-2-5-15(6-3-1)18-7-4-8-19-20(18)25-21(27-19)24-16-9-11-17(12-10-16)26-14-22-13-23-26/h1-3,5-6,9-14,18H,4,7-8H2,(H,24,25)
InChIKeyQVXKOSZHSRZAMP-UHFFFAOYSA-N
XLogP4.94
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 57399119) is 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is c1ccc(C2CCCc3sc(Nc4ccc(-n5cncn5)cc4)nc32)cc1.
What is the InChIKey of 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is QVXKOSZHSRZAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5S/c1-2-5-15(6-3-1)18-7-4-8-19-20(18)25-21(27-19)24-16-9-11-17(12-10-16)26-14-22-13-23-26/h1-3,5-6,9-14,18H,4,7-8H2,(H,24,25).
What are the key properties of 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 373.49 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57399119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).