7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C14H19BrN4O2S — CID 91922431

IUPAC7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOCCn1nc2n(c1=O)CCN(Cc1ccc(Br)s1)CC2
InChIInChI=1S/C14H19BrN4O2S/c1-21-9-8-19-14(20)18-7-6-17(5-4-13(18)16-19)10-11-2-3-12(15)22-11/h2-3H,4-10H2,1H3
InChIKeyWZLIGTWUMOJRDD-UHFFFAOYSA-N
MW387.30 g/mol
LogP1.57
Rot. Bonds5

About 7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922431) has the molecular formula C14H19BrN4O2S and a molecular weight of 387.30 g/mol. Its IUPAC name is 7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922431
Molecular FormulaC14H19BrN4O2S
Molecular Weight387.30 g/mol
Exact Mass386.04
IUPAC Name7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOCCn1nc2n(c1=O)CCN(Cc1ccc(Br)s1)CC2
InChIInChI=1S/C14H19BrN4O2S/c1-21-9-8-19-14(20)18-7-6-17(5-4-13(18)16-19)10-11-2-3-12(15)22-11/h2-3H,4-10H2,1H3
InChIKeyWZLIGTWUMOJRDD-UHFFFAOYSA-N
XLogP1.57
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922431) is 7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is COCCn1nc2n(c1=O)CCN(Cc1ccc(Br)s1)CC2.
What is the InChIKey of 7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is WZLIGTWUMOJRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O2S/c1-21-9-8-19-14(20)18-7-6-17(5-4-13(18)16-19)10-11-2-3-12(15)22-11/h2-3H,4-10H2,1H3.
What are the key properties of 7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 387.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).