(2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile

C16H10ClN5O — CID 94736254

IUPAC(2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#C[C@H](C(=O)c1cn(-c2ccccc2Cl)nn1)c1ccccn1
InChIInChI=1S/C16H10ClN5O/c17-12-5-1-2-7-15(12)22-10-14(20-21-22)16(23)11(9-18)13-6-3-4-8-19-13/h1-8,10-11H/t11-/m0/s1
InChIKeyDFFIUAISSUJCIX-NSHDSACASA-N
MW323.74 g/mol
LogP2.81
Rot. Bonds4

About (2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile

(2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 94736254) has the molecular formula C16H10ClN5O and a molecular weight of 323.74 g/mol. Its IUPAC name is (2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name(2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID94736254
Molecular FormulaC16H10ClN5O
Molecular Weight323.74 g/mol
Exact Mass323.06
IUPAC Name(2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#C[C@H](C(=O)c1cn(-c2ccccc2Cl)nn1)c1ccccn1
InChIInChI=1S/C16H10ClN5O/c17-12-5-1-2-7-15(12)22-10-14(20-21-22)16(23)11(9-18)13-6-3-4-8-19-13/h1-8,10-11H/t11-/m0/s1
InChIKeyDFFIUAISSUJCIX-NSHDSACASA-N
XLogP2.81
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chloro-6-fluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908809
(2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile
CID 95619124
3-oxo-2-pyridin-2-yl-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 47179848
(2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 2321213
1-(2-chlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)triazole-4-carboxamide
CID 51100042
3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 84593922
(2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
CID 94217571
3-naphthalen-2-yl-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908818
3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 80521115
3-(2,4-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 71628511
3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 47108256
3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 47108196

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of (2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile (CID 94736254) is (2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for (2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for (2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile is N#C[C@H](C(=O)c1cn(-c2ccccc2Cl)nn1)c1ccccn1.
What is the InChIKey of (2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is DFFIUAISSUJCIX-NSHDSACASA-N. The full InChI is InChI=1S/C16H10ClN5O/c17-12-5-1-2-7-15(12)22-10-14(20-21-22)16(23)11(9-18)13-6-3-4-8-19-13/h1-8,10-11H/t11-/m0/s1.
What are the key properties of (2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
(2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 323.74 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[1-(2-chlorophenyl)triazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 94736254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).