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

C16H20N4O2S — CID 91922441

IUPAC2-(cyclopropylmethyl)-7-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(Cc1cccs1)N1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C16H20N4O2S/c21-15(10-13-2-1-9-23-13)18-6-5-14-17-20(11-12-3-4-12)16(22)19(14)8-7-18/h1-2,9,12H,3-8,10-11H2
InChIKeyKLUJYGYTUUQAJW-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.14
Rot. Bonds4

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

2-(cyclopropylmethyl)-7-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922441) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922441
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-(cyclopropylmethyl)-7-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(Cc1cccs1)N1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C16H20N4O2S/c21-15(10-13-2-1-9-23-13)18-6-5-14-17-20(11-12-3-4-12)16(22)19(14)8-7-18/h1-2,9,12H,3-8,10-11H2
InChIKeyKLUJYGYTUUQAJW-UHFFFAOYSA-N
XLogP1.14
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(cyclopropylmethyl)-7-(2-thiophen-2-ylacetyl)-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-(2-(thiophen-2-yl)acetyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 73167671
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
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
[3-oxo-7-[2-(3-thienyl)acetyl]-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-2(5H)-yl]methyl cyanide
CID 91922484
2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 164642283
2-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 132332523
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 36391921
N-cyclopropyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 37483846
2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 37618592
1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 56179776

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-7-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922441) is 2-(cyclopropylmethyl)-7-(2-thiophen-2-ylacetyl)-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-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-7-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=C(Cc1cccs1)N1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-7-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is KLUJYGYTUUQAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c21-15(10-13-2-1-9-23-13)18-6-5-14-17-20(11-12-3-4-12)16(22)19(14)8-7-18/h1-2,9,12H,3-8,10-11H2.
What are the key properties of 2-(cyclopropylmethyl)-7-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-(cyclopropylmethyl)-7-(2-thiophen-2-ylacetyl)-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 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).