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

C16H17N5S — CID 26328464

IUPAC4-phenyl-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-thiazole
SMILESc1ccc(-c2csc(CN3CCc4nncn4CC3)n2)cc1
InChIInChI=1S/C16H17N5S/c1-2-4-13(5-3-1)14-11-22-16(18-14)10-20-7-6-15-19-17-12-21(15)9-8-20/h1-5,11-12H,6-10H2
InChIKeyQCSDPSWQETXJHS-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.46
Rot. Bonds3

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

4-phenyl-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-thiazole (PubChem CID 26328464) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-phenyl-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-phenyl-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-thiazole
PubChem CID26328464
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name4-phenyl-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-thiazole
SMILESc1ccc(-c2csc(CN3CCc4nncn4CC3)n2)cc1
InChIInChI=1S/C16H17N5S/c1-2-4-13(5-3-1)14-11-22-16(18-14)10-20-7-6-15-19-17-12-21(15)9-8-20/h1-5,11-12H,6-10H2
InChIKeyQCSDPSWQETXJHS-UHFFFAOYSA-N
XLogP2.46
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-thiazole?
The IUPAC name of 4-phenyl-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-thiazole (CID 26328464) is 4-phenyl-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-phenyl-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-thiazole?
The canonical SMILES for 4-phenyl-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-thiazole is c1ccc(-c2csc(CN3CCc4nncn4CC3)n2)cc1.
What is the InChIKey of 4-phenyl-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-thiazole?
The InChIKey is QCSDPSWQETXJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-2-4-13(5-3-1)14-11-22-16(18-14)10-20-7-6-15-19-17-12-21(15)9-8-20/h1-5,11-12H,6-10H2.
What are the key properties of 4-phenyl-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-thiazole?
4-phenyl-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-thiazole has a molecular weight of 311.41 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 26328464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).