1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one

C19H17ClN6O2 — CID 164994358

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one
SMILES[C-]#[N+]c1cncc(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)c1C(C)OC
InChIInChI=1S/C19H17ClN6O2/c1-12(28-3)18-14(10-22-11-17(18)21-2)8-15(27)6-13-7-16(20)19(23-9-13)26-24-4-5-25-26/h4-5,7,9-12H,6,8H2,1,3H3
InChIKeyXNRJYQIKAOMZBN-UHFFFAOYSA-N
MW396.84 g/mol
LogP3.32
Rot. Bonds7

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one (PubChem CID 164994358) has the molecular formula C19H17ClN6O2 and a molecular weight of 396.84 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one
PubChem CID164994358
Molecular FormulaC19H17ClN6O2
Molecular Weight396.84 g/mol
Exact Mass396.11
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one
SMILES[C-]#[N+]c1cncc(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)c1C(C)OC
InChIInChI=1S/C19H17ClN6O2/c1-12(28-3)18-14(10-22-11-17(18)21-2)8-15(27)6-13-7-16(20)19(23-9-13)26-24-4-5-25-26/h4-5,7,9-12H,6,8H2,1,3H3
InChIKeyXNRJYQIKAOMZBN-UHFFFAOYSA-N
XLogP3.32
TPSA87.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one
CID 165065556
4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile
CID 164947102
1-[4-(1-azidoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;bis(1-(5-chloro-6-pyrazol-1-yl-3-pyridinyl)-3-(4-cyclopropylquinolin-3-yl)propan-2-one);1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-hydroxyethyl)quinolin-3-yl]propan-2-one;1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)quinolin-3-yl]propan-2-one
CID 158415909
1-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one
CID 160701266
1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 155201990
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(7-cyclopropyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one
CID 153073901
ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate
CID 155202033
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea
CID 155708210
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
CID 161182011
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one
CID 157451117
1-[5-bromo-4-[(1R)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(8-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one
CID 176510945
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(furan-2-yl)quinolin-3-yl]propan-2-one
CID 158813401

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one (CID 164994358) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one is [C-]#[N+]c1cncc(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)c1C(C)OC.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one?
The InChIKey is XNRJYQIKAOMZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2/c1-12(28-3)18-14(10-22-11-17(18)21-2)8-15(27)6-13-7-16(20)19(23-9-13)26-24-4-5-25-26/h4-5,7,9-12H,6,8H2,1,3H3.
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one has a molecular weight of 396.84 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 164994358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).