azidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol

C20H20Cl2F2N8O2 — CID 165096707

IUPACazidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol
SMILESC#CC(O)c1cc(F)cnc1Cl.CCN=[N+]=[N-].CCn1cc(C(O)c2cc(F)cnc2Cl)nn1
InChIInChI=1S/C10H10ClFN4O.C8H5ClFNO.C2H5N3/c1-2-16-5-8(14-15-16)9(17)7-3-6(12)4-13-10(7)11;1-2-7(12)6-3-5(10)4-11-8(6)9;1-2-4-5-3/h3-5,9,17H,2H2,1H3;1,3-4,7,12H;2H2,1H3
InChIKeyXQCSJQRVQIYQCZ-UHFFFAOYSA-N
MW513.34 g/mol
LogP4.42
Rot. Bonds5

About azidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol

azidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol (PubChem CID 165096707) has the molecular formula C20H20Cl2F2N8O2 and a molecular weight of 513.34 g/mol. Its IUPAC name is azidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol.

Molecular Properties

Compound Nameazidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol
PubChem CID165096707
Molecular FormulaC20H20Cl2F2N8O2
Molecular Weight513.34 g/mol
Exact Mass512.11
IUPAC Nameazidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol
SMILESC#CC(O)c1cc(F)cnc1Cl.CCN=[N+]=[N-].CCn1cc(C(O)c2cc(F)cnc2Cl)nn1
InChIInChI=1S/C10H10ClFN4O.C8H5ClFNO.C2H5N3/c1-2-16-5-8(14-15-16)9(17)7-3-6(12)4-13-10(7)11;1-2-7(12)6-3-5(10)4-11-8(6)9;1-2-4-5-3/h3-5,9,17H,2H2,1H3;1,3-4,7,12H;2H2,1H3
InChIKeyXQCSJQRVQIYQCZ-UHFFFAOYSA-N
XLogP4.42
TPSA145.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.34
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2-Chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
CID 164718670
(2-Chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol
CID 164718994
[1-[(2-Chloro-6-fluorophenyl)methyl]-5-pyridin-3-yltriazol-4-yl]methanol
CID 94943504
[1-[(2-Chloro-6-fluorophenyl)methyl]-5-pyridin-4-yltriazol-4-yl]methanol
CID 94943507
(5-Fluoro-3-pyridinyl)-(3-phenyltriazol-4-yl)methanol
CID 105128674
(5-Fluoro-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 105128799
[2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methylpyrazin-2-yl)methanol
CID 106972084
(5-Fluoro-3-pyridinyl)-(3-propyltriazol-4-yl)methanol
CID 113683798
2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]triazol-4-yl]-1-pyridin-2-ylethanol
CID 167746540
(2-Chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
CID 164719162
2-Chloro-3-[(1-ethyltriazol-4-yl)methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol
CID 165054512
Azidomethylcyclopropane;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol
CID 165061771

Frequently Asked Questions

What is the IUPAC name of azidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol?
The IUPAC name of azidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol (CID 165096707) is azidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol.
What is the SMILES notation for azidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol?
The canonical SMILES for azidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol is C#CC(O)c1cc(F)cnc1Cl.CCN=[N+]=[N-].CCn1cc(C(O)c2cc(F)cnc2Cl)nn1.
What is the InChIKey of azidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol?
The InChIKey is XQCSJQRVQIYQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN4O.C8H5ClFNO.C2H5N3/c1-2-16-5-8(14-15-16)9(17)7-3-6(12)4-13-10(7)11;1-2-7(12)6-3-5(10)4-11-8(6)9;1-2-4-5-3/h3-5,9,17H,2H2,1H3;1,3-4,7,12H;2H2,1H3.
What are the key properties of azidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol?
azidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol has a molecular weight of 513.34 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol is sourced from PubChem (CID 165096707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).