(2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile

C18H13N5OS — CID 7877677

IUPAC(2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile
SMILESC[C@@H](C#N)Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12
InChIInChI=1S/C18H13N5OS/c1-12(11-19)25-18-21-20-17-22(13-7-3-2-4-8-13)16(24)14-9-5-6-10-15(14)23(17)18/h2-10,12H,1H3/t12-/m0/s1
InChIKeyHNPKJSBJVBDJSI-LBPRGKRZSA-N
MW347.40 g/mol
LogP3.04
Rot. Bonds3

About (2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile

(2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile (PubChem CID 7877677) has the molecular formula C18H13N5OS and a molecular weight of 347.40 g/mol. Its IUPAC name is (2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile
PubChem CID7877677
Molecular FormulaC18H13N5OS
Molecular Weight347.40 g/mol
Exact Mass347.08
IUPAC Name(2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile
SMILESC[C@@H](C#N)Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12
InChIInChI=1S/C18H13N5OS/c1-12(11-19)25-18-21-20-17-22(13-7-3-2-4-8-13)16(24)14-9-5-6-10-15(14)23(17)18/h2-10,12H,1H3/t12-/m0/s1
InChIKeyHNPKJSBJVBDJSI-LBPRGKRZSA-N
XLogP3.04
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile with MolForge

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Related Compounds

4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile
CID 2634173
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2467481
(2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 2411535
N-(2-cyanoethyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7877654
1-ethyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 12957684
N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7877648
1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4006173
4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112776790
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2121335
4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17416827
(2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile
CID 8003151
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile
CID 7427802

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile?
The IUPAC name of (2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile (CID 7877677) is (2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile.
What is the SMILES notation for (2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile?
The canonical SMILES for (2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile is C[C@@H](C#N)Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12.
What is the InChIKey of (2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile?
The InChIKey is HNPKJSBJVBDJSI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H13N5OS/c1-12(11-19)25-18-21-20-17-22(13-7-3-2-4-8-13)16(24)14-9-5-6-10-15(14)23(17)18/h2-10,12H,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile?
(2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile has a molecular weight of 347.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 7877677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).