2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C16H20N4O2S — CID 91922440

IUPAC2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1ccsc1C(=O)N1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C16H20N4O2S/c1-11-5-9-23-14(11)15(21)18-6-4-13-17-20(10-12-2-3-12)16(22)19(13)8-7-18/h5,9,12H,2-4,6-8,10H2,1H3
InChIKeyXAJFUFPHLXLIBO-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.52
Rot. Bonds3

About 2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922440) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922440
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1ccsc1C(=O)N1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C16H20N4O2S/c1-11-5-9-23-14(11)15(21)18-6-4-13-17-20(10-12-2-3-12)16(22)19(13)8-7-18/h5,9,12H,2-4,6-8,10H2,1H3
InChIKeyXAJFUFPHLXLIBO-UHFFFAOYSA-N
XLogP1.52
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-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

N-[2-(Cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL]-N,5-dimethylthiophene-2-carboxamide
CID 91910878
4-cyclopropyl-1-methyl-3-(1-(thiophene-2-carbonyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 73167673
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-methyl-7-[2-(3-thienyl)acetyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91910621
7-(2-thienylcarbonyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922343
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 91922344
2-(2-methoxyethyl)-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 91922428
2-(cyclopropylmethyl)-7-[2-(2-thienyl)acetyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922441
N~2~-[2-(Cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-A]azepin-7-YL]-3-methyl-2-thiophenecarboxamide
CID 91922674
5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-thiophenecarboxamide
CID 91922726
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
2-Benzyl-7-(thiophene-2-carbonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 124074628

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922440) is 2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1ccsc1C(=O)N1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is XAJFUFPHLXLIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-11-5-9-23-14(11)15(21)18-6-4-13-17-20(10-12-2-3-12)16(22)19(13)8-7-18/h5,9,12H,2-4,6-8,10H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 332.43 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).