5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole

C23H23N5S — CID 42423475

IUPAC5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole
SMILESc1ccc(Cc2nnc3n2CCN(Cc2cnc(-c4ccccc4)s2)CC3)cc1
InChIInChI=1S/C23H23N5S/c1-3-7-18(8-4-1)15-22-26-25-21-11-12-27(13-14-28(21)22)17-20-16-24-23(29-20)19-9-5-2-6-10-19/h1-10,16H,11-15,17H2
InChIKeyBSMRPIGTFHDDRK-UHFFFAOYSA-N
MW401.54 g/mol
LogP4.05
Rot. Bonds5

About 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole

5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole (PubChem CID 42423475) has the molecular formula C23H23N5S and a molecular weight of 401.54 g/mol. Its IUPAC name is 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole
PubChem CID42423475
Molecular FormulaC23H23N5S
Molecular Weight401.54 g/mol
Exact Mass401.17
IUPAC Name5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole
SMILESc1ccc(Cc2nnc3n2CCN(Cc2cnc(-c4ccccc4)s2)CC3)cc1
InChIInChI=1S/C23H23N5S/c1-3-7-18(8-4-1)15-22-26-25-21-11-12-27(13-14-28(21)22)17-20-16-24-23(29-20)19-9-5-2-6-10-19/h1-10,16H,11-15,17H2
InChIKeyBSMRPIGTFHDDRK-UHFFFAOYSA-N
XLogP4.05
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole (CID 42423475) is 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole is c1ccc(Cc2nnc3n2CCN(Cc2cnc(-c4ccccc4)s2)CC3)cc1.
What is the InChIKey of 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole?
The InChIKey is BSMRPIGTFHDDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5S/c1-3-7-18(8-4-1)15-22-26-25-21-11-12-27(13-14-28(21)22)17-20-16-24-23(29-20)19-9-5-2-6-10-19/h1-10,16H,11-15,17H2.
What are the key properties of 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole?
5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole has a molecular weight of 401.54 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 42423475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).