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

C15H22N4O2S — CID 91922428

IUPAC2-(2-methoxyethyl)-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOCCn1nc2n(c1=O)CCN(Cc1sccc1C)CC2
InChIInChI=1S/C15H22N4O2S/c1-12-4-10-22-13(12)11-17-5-3-14-16-19(8-9-21-2)15(20)18(14)7-6-17/h4,10H,3,5-9,11H2,1-2H3
InChIKeyDMEUNLCJHXZJIN-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.12
Rot. Bonds5

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

2-(2-methoxyethyl)-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922428) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-(2-methoxyethyl)-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922428
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name2-(2-methoxyethyl)-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOCCn1nc2n(c1=O)CCN(Cc1sccc1C)CC2
InChIInChI=1S/C15H22N4O2S/c1-12-4-10-22-13(12)11-17-5-3-14-16-19(8-9-21-2)15(20)18(14)7-6-17/h4,10H,3,5-9,11H2,1-2H3
InChIKeyDMEUNLCJHXZJIN-UHFFFAOYSA-N
XLogP1.12
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-[(3-methyl-2-thienyl)methyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922372
7-[(5-bromo-2-thienyl)methyl]-2-(2-methoxyethyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922431
4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]piperidine-1-carboxamide
CID 72717144
2-Methyl-7-(3-methylthiophene-2-carbonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910614
2-(cyclopropylmethyl)-7-[(3-methyl-2-thienyl)carbonyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922440
2-(cyclopropylmethyl)-7-{methyl[(3-methyl-2-thienyl)methyl]amino}-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 91922732
7-[(3-Methylthiophen-2-YL)methyl]-2-propyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazin-3-one
CID 124039998
N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 32991550
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 37750904
1-(2-methoxyethyl)-3-(2-(4-methyl-5-oxo-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)urea
CID 45546295
2-Methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922410
2-(Cyclopropylmethyl)-7-[(5-methyl-2-thienyl)methyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91922455

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-(2-methoxyethyl)-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922428) is 2-(2-methoxyethyl)-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-(2-methoxyethyl)-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-(2-methoxyethyl)-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is COCCn1nc2n(c1=O)CCN(Cc1sccc1C)CC2.
What is the InChIKey of 2-(2-methoxyethyl)-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is DMEUNLCJHXZJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-12-4-10-22-13(12)11-17-5-3-14-16-19(8-9-21-2)15(20)18(14)7-6-17/h4,10H,3,5-9,11H2,1-2H3.
What are the key properties of 2-(2-methoxyethyl)-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-(2-methoxyethyl)-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 322.43 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).