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

C17H16N6O3S — CID 91922486

IUPAC2-(3-oxo-7-quinolin-8-ylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl)acetonitrile
SMILESN#CCn1nc2n(c1=O)CCN(S(=O)(=O)c1cccc3cccnc13)CC2
InChIInChI=1S/C17H16N6O3S/c18-7-10-23-17(24)22-12-11-21(9-6-15(22)20-23)27(25,26)14-5-1-3-13-4-2-8-19-16(13)14/h1-5,8H,6,9-12H2
InChIKeyAFAQYZIPKBAAMF-UHFFFAOYSA-N
MW384.42 g/mol
LogP0.36
Rot. Bonds3

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

2-(3-oxo-7-quinolin-8-ylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl)acetonitrile (PubChem CID 91922486) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-(3-oxo-7-quinolin-8-ylsulfonyl-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-quinolin-8-ylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl)acetonitrile
PubChem CID91922486
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name2-(3-oxo-7-quinolin-8-ylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl)acetonitrile
SMILESN#CCn1nc2n(c1=O)CCN(S(=O)(=O)c1cccc3cccnc13)CC2
InChIInChI=1S/C17H16N6O3S/c18-7-10-23-17(24)22-12-11-21(9-6-15(22)20-23)27(25,26)14-5-1-3-13-4-2-8-19-16(13)14/h1-5,8H,6,9-12H2
InChIKeyAFAQYZIPKBAAMF-UHFFFAOYSA-N
XLogP0.36
TPSA113.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3-oxo-7-quinolin-8-ylsulfonyl-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

8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
8-piperidin-1-ylsulfonylquinoline
CID 768759
1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)ethanamine
CID 119974617
8-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]sulfonylquinoline
CID 19684943
8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
CID 23933018
8-(4-pyrrol-1-ylpiperidin-1-yl)sulfonylquinoline
CID 2809715
8-quinolin-8-ylsulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 22772866
8-[4-(pyridin-2-ylmethyl)piperidin-1-yl]sulfonylquinoline
CID 99816764
8-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]quinoline
CID 131703897
8-(4-methyl-4-phenylpiperidin-1-yl)sulfonylquinoline
CID 18338372
4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 46198949
8-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]sulfonylquinoline
CID 122279795

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-7-quinolin-8-ylsulfonyl-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-quinolin-8-ylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl)acetonitrile (CID 91922486) is 2-(3-oxo-7-quinolin-8-ylsulfonyl-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-quinolin-8-ylsulfonyl-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-quinolin-8-ylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl)acetonitrile is N#CCn1nc2n(c1=O)CCN(S(=O)(=O)c1cccc3cccnc13)CC2.
What is the InChIKey of 2-(3-oxo-7-quinolin-8-ylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl)acetonitrile?
The InChIKey is AFAQYZIPKBAAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c18-7-10-23-17(24)22-12-11-21(9-6-15(22)20-23)27(25,26)14-5-1-3-13-4-2-8-19-16(13)14/h1-5,8H,6,9-12H2.
What are the key properties of 2-(3-oxo-7-quinolin-8-ylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl)acetonitrile?
2-(3-oxo-7-quinolin-8-ylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl)acetonitrile has a molecular weight of 384.42 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-7-quinolin-8-ylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl)acetonitrile is sourced from PubChem (CID 91922486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).