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

C16H20N4O2S — CID 91910673

IUPAC2-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(Cc1ccsc1)N1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C16H20N4O2S/c21-15(9-13-4-8-23-11-13)18-5-3-14-17-20(10-12-1-2-12)16(22)19(14)7-6-18/h4,8,11-12H,1-3,5-7,9-10H2
InChIKeyAWHGFJHMTNGNFY-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.14
Rot. Bonds4

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

2-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910673) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-(2-thiophen-3-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-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910673
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(Cc1ccsc1)N1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C16H20N4O2S/c21-15(9-13-4-8-23-11-13)18-5-3-14-17-20(10-12-1-2-12)16(22)19(14)7-6-18/h4,8,11-12H,1-3,5-7,9-10H2
InChIKeyAWHGFJHMTNGNFY-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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-(2-thiophen-3-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-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910673) is 2-(cyclopropylmethyl)-7-(2-thiophen-3-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-3-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-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=C(Cc1ccsc1)N1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is AWHGFJHMTNGNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c21-15(9-13-4-8-23-11-13)18-5-3-14-17-20(10-12-1-2-12)16(22)19(14)7-6-18/h4,8,11-12H,1-3,5-7,9-10H2.
What are the key properties of 2-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-(cyclopropylmethyl)-7-(2-thiophen-3-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-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).