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

C12H15BrN4OS — CID 91910631

IUPAC7-[(5-bromothiophen-2-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCN(Cc1ccc(Br)s1)CC2
InChIInChI=1S/C12H15BrN4OS/c1-15-12(18)17-7-6-16(5-4-11(17)14-15)8-9-2-3-10(13)19-9/h2-3H,4-8H2,1H3
InChIKeyHRRJHMLRCHEAIF-UHFFFAOYSA-N
MW343.25 g/mol
LogP1.46
Rot. Bonds2

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

7-[(5-bromothiophen-2-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910631) has the molecular formula C12H15BrN4OS and a molecular weight of 343.25 g/mol. Its IUPAC name is 7-[(5-bromothiophen-2-yl)methyl]-2-methyl-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-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910631
Molecular FormulaC12H15BrN4OS
Molecular Weight343.25 g/mol
Exact Mass342.01
IUPAC Name7-[(5-bromothiophen-2-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCN(Cc1ccc(Br)s1)CC2
InChIInChI=1S/C12H15BrN4OS/c1-15-12(18)17-7-6-16(5-4-11(17)14-15)8-9-2-3-10(13)19-9/h2-3H,4-8H2,1H3
InChIKeyHRRJHMLRCHEAIF-UHFFFAOYSA-N
XLogP1.46
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromothiophen-2-yl)methyl]-2-methyl-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-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910631) is 7-[(5-bromothiophen-2-yl)methyl]-2-methyl-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-methyl-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-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cn1nc2n(c1=O)CCN(Cc1ccc(Br)s1)CC2.
What is the InChIKey of 7-[(5-bromothiophen-2-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is HRRJHMLRCHEAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4OS/c1-15-12(18)17-7-6-16(5-4-11(17)14-15)8-9-2-3-10(13)19-9/h2-3H,4-8H2,1H3.
What are the key properties of 7-[(5-bromothiophen-2-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[(5-bromothiophen-2-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 343.25 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromothiophen-2-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).