4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl iodide

C14H13IN4O — CID 143163469

IUPAC4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl iodide
SMILESO=C(I)N1CC=C(c2cn(-c3ccccc3)nn2)CC1
InChIInChI=1S/C14H13IN4O/c15-14(20)18-8-6-11(7-9-18)13-10-19(17-16-13)12-4-2-1-3-5-12/h1-6,10H,7-9H2
InChIKeyJBNULORNFPEKSI-UHFFFAOYSA-N
MW380.19 g/mol
LogP2.91
Rot. Bonds2

About 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl iodide

4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl iodide (PubChem CID 143163469) has the molecular formula C14H13IN4O and a molecular weight of 380.19 g/mol. Its IUPAC name is 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl iodide.

Molecular Properties

Compound Name4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl iodide
PubChem CID143163469
Molecular FormulaC14H13IN4O
Molecular Weight380.19 g/mol
Exact Mass380.01
IUPAC Name4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl iodide
SMILESO=C(I)N1CC=C(c2cn(-c3ccccc3)nn2)CC1
InChIInChI=1S/C14H13IN4O/c15-14(20)18-8-6-11(7-9-18)13-10-19(17-16-13)12-4-2-1-3-5-12/h1-6,10H,7-9H2
InChIKeyJBNULORNFPEKSI-UHFFFAOYSA-N
XLogP2.91
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[1-(4-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58945831
N,2-dimethylpropan-2-amine;4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 69462125
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 38168481
1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one
CID 44588429
tert-butyl 4-[1-(6-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58945867
4-(6-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 121414958
1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 87452495
1-phenyl-4-(4-phenylphenyl)triazole
CID 140714352
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
CID 122176819
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
(4-aminopiperidin-1-yl)-(1-phenyltriazol-4-yl)methanone
CID 66485052

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl iodide?
The IUPAC name of 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl iodide (CID 143163469) is 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl iodide.
What is the SMILES notation for 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl iodide?
The canonical SMILES for 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl iodide is O=C(I)N1CC=C(c2cn(-c3ccccc3)nn2)CC1.
What is the InChIKey of 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl iodide?
The InChIKey is JBNULORNFPEKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN4O/c15-14(20)18-8-6-11(7-9-18)13-10-19(17-16-13)12-4-2-1-3-5-12/h1-6,10H,7-9H2.
What are the key properties of 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl iodide?
4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl iodide has a molecular weight of 380.19 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl iodide is sourced from PubChem (CID 143163469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).