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

C14H15N5O2S — CID 91922484

IUPAC2-[3-oxo-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile
SMILESN#CCn1nc2n(c1=O)CCN(C(=O)Cc1ccsc1)CC2
InChIInChI=1S/C14H15N5O2S/c15-3-5-19-14(21)18-7-6-17(4-1-12(18)16-19)13(20)9-11-2-8-22-10-11/h2,8,10H,1,4-7,9H2
InChIKeyJQZHGNDXRXRABA-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.26
Rot. Bonds3

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

2-[3-oxo-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile (PubChem CID 91922484) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[3-oxo-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-oxo-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile
PubChem CID91922484
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name2-[3-oxo-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile
SMILESN#CCn1nc2n(c1=O)CCN(C(=O)Cc1ccsc1)CC2
InChIInChI=1S/C14H15N5O2S/c15-3-5-19-14(21)18-7-6-17(4-1-12(18)16-19)13(20)9-11-2-8-22-10-11/h2,8,10H,1,4-7,9H2
InChIKeyJQZHGNDXRXRABA-UHFFFAOYSA-N
XLogP0.26
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-oxo-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile with MolForge

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Related Compounds

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-[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-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-thiophen-3-ylacetamide
CID 91922702
7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 110197862
2-(Cyclopropylmethyl)-7-[2-(thiophen-3-YL)acetyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910673
2-Methyl-7-[2-(thiophen-2-YL)acetyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 110197874
1-Methyl-4-(propan-2-YL)-3-{1-[2-(thiophen-3-YL)acetyl]piperidin-4-YL}-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 124063778
5-(2-Methylpropyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
CID 132439546
5-(Cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
CID 132445976
5-Isobutyl-12-[2-(3-thienyl)acetyl]-3,5,6,12-tetraazatricyclo[7.2.1.0~3,7~]dodec-6-EN-4-one
CID 163336386
5-(Cyclopropylmethyl)-12-[2-(3-thienyl)acetyl]-3,5,6,12-tetraazatricyclo[7.2.1.0~3,7~]dodec-6-EN-4-one
CID 163336646

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile?
The IUPAC name of 2-[3-oxo-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile (CID 91922484) is 2-[3-oxo-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile.
What is the SMILES notation for 2-[3-oxo-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile?
The canonical SMILES for 2-[3-oxo-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile is N#CCn1nc2n(c1=O)CCN(C(=O)Cc1ccsc1)CC2.
What is the InChIKey of 2-[3-oxo-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile?
The InChIKey is JQZHGNDXRXRABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c15-3-5-19-14(21)18-7-6-17(4-1-12(18)16-19)13(20)9-11-2-8-22-10-11/h2,8,10H,1,4-7,9H2.
What are the key properties of 2-[3-oxo-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile?
2-[3-oxo-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile has a molecular weight of 317.37 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile is sourced from PubChem (CID 91922484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).