thiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone

C15H16N6OS — CID 97390225

IUPACthiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
SMILESO=C(c1cccs1)N1CCc2ncc(Cn3cncn3)n2CC1
InChIInChI=1S/C15H16N6OS/c22-15(13-2-1-7-23-13)19-4-3-14-17-8-12(21(14)6-5-19)9-20-11-16-10-18-20/h1-2,7-8,10-11H,3-6,9H2
InChIKeyJQZBKTNMXLSUTQ-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.28
Rot. Bonds3

About thiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone

thiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone (PubChem CID 97390225) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is thiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Namethiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
PubChem CID97390225
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Namethiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
SMILESO=C(c1cccs1)N1CCc2ncc(Cn3cncn3)n2CC1
InChIInChI=1S/C15H16N6OS/c22-15(13-2-1-7-23-13)19-4-3-14-17-8-12(21(14)6-5-19)9-20-11-16-10-18-20/h1-2,7-8,10-11H,3-6,9H2
InChIKeyJQZBKTNMXLSUTQ-UHFFFAOYSA-N
XLogP1.28
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone?
The IUPAC name of thiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone (CID 97390225) is thiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone.
What is the SMILES notation for thiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone?
The canonical SMILES for thiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone is O=C(c1cccs1)N1CCc2ncc(Cn3cncn3)n2CC1.
What is the InChIKey of thiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone?
The InChIKey is JQZBKTNMXLSUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS/c22-15(13-2-1-7-23-13)19-4-3-14-17-8-12(21(14)6-5-19)9-20-11-16-10-18-20/h1-2,7-8,10-11H,3-6,9H2.
What are the key properties of thiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone?
thiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone has a molecular weight of 328.40 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 97390225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).