2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole

C11H8N4S — CID 136647544

IUPAC2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole
SMILESC1=NC(c2nncs2)=CNc2ccccc21
InChIInChI=1S/C11H8N4S/c1-2-4-9-8(3-1)5-12-10(6-13-9)11-15-14-7-16-11/h1-7,13H
InChIKeyKNVCEISCJXSMHM-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.38
Rot. Bonds1

About 2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole

2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole (PubChem CID 136647544) has the molecular formula C11H8N4S and a molecular weight of 228.28 g/mol. Its IUPAC name is 2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole
PubChem CID136647544
Molecular FormulaC11H8N4S
Molecular Weight228.28 g/mol
Exact Mass228.05
IUPAC Name2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole
SMILESC1=NC(c2nncs2)=CNc2ccccc21
InChIInChI=1S/C11H8N4S/c1-2-4-9-8(3-1)5-12-10(6-13-9)11-15-14-7-16-11/h1-7,13H
InChIKeyKNVCEISCJXSMHM-UHFFFAOYSA-N
XLogP2.38
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole (CID 136647544) is 2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole is C1=NC(c2nncs2)=CNc2ccccc21.
What is the InChIKey of 2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole?
The InChIKey is KNVCEISCJXSMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4S/c1-2-4-9-8(3-1)5-12-10(6-13-9)11-15-14-7-16-11/h1-7,13H.
What are the key properties of 2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole?
2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole has a molecular weight of 228.28 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 136647544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).