azidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol

C18H24I2N10O2 — CID 165037845

IUPACazidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol
SMILESC#CC(O)c1cn(C)nc1I.CCN=[N+]=[N-].CCn1cc(C(O)c2cn(C)nc2I)nn1
InChIInChI=1S/C9H12IN5O.C7H7IN2O.C2H5N3/c1-3-15-5-7(11-13-15)8(16)6-4-14(2)12-9(6)10;1-3-6(11)5-4-10(2)9-7(5)8;1-2-4-5-3/h4-5,8,16H,3H2,1-2H3;1,4,6,11H,2H3;2H2,1H3
InChIKeyNQXJEVASUYFPDK-UHFFFAOYSA-N
MW666.27 g/mol
LogP2.73
Rot. Bonds5

About azidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol

azidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol (PubChem CID 165037845) has the molecular formula C18H24I2N10O2 and a molecular weight of 666.27 g/mol. Its IUPAC name is azidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Nameazidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol
PubChem CID165037845
Molecular FormulaC18H24I2N10O2
Molecular Weight666.27 g/mol
Exact Mass666.02
IUPAC Nameazidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol
SMILESC#CC(O)c1cn(C)nc1I.CCN=[N+]=[N-].CCn1cc(C(O)c2cn(C)nc2I)nn1
InChIInChI=1S/C9H12IN5O.C7H7IN2O.C2H5N3/c1-3-15-5-7(11-13-15)8(16)6-4-14(2)12-9(6)10;1-3-6(11)5-4-10(2)9-7(5)8;1-2-4-5-3/h4-5,8,16H,3H2,1-2H3;1,4,6,11H,2H3;2H2,1H3
InChIKeyNQXJEVASUYFPDK-UHFFFAOYSA-N
XLogP2.73
TPSA155.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.27
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 164719305
[1-(Cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 164719579
Azidomethylcyclopropane;[1-(cyclopropylmethyl)triazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol
CID 165003966
1-Ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]triazole;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 165028657
[1-(Cyclopropylmethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
CID 166560080
(2-Ethyl-5-iodotriazol-4-yl)-(1-ethylpyrazol-4-yl)methanol
CID 166560096
D93ZX4X65X
CID 175635210
(1-propylpyrazol-4-yl)-(2H-triazol-4-yl)methanol
CID 80494302
(1-ethylpyrazol-4-yl)-(2H-triazol-4-yl)methanol
CID 80494628
(1-Propylpyrazol-4-yl)-(3-propyltriazol-4-yl)methanol
CID 103572580
(3-Methyltriazol-4-yl)-(1-propylpyrazol-4-yl)methanol
CID 103572650

Frequently Asked Questions

What is the IUPAC name of azidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol?
The IUPAC name of azidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol (CID 165037845) is azidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol.
What is the SMILES notation for azidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol?
The canonical SMILES for azidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol is C#CC(O)c1cn(C)nc1I.CCN=[N+]=[N-].CCn1cc(C(O)c2cn(C)nc2I)nn1.
What is the InChIKey of azidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol?
The InChIKey is NQXJEVASUYFPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN5O.C7H7IN2O.C2H5N3/c1-3-15-5-7(11-13-15)8(16)6-4-14(2)12-9(6)10;1-3-6(11)5-4-10(2)9-7(5)8;1-2-4-5-3/h4-5,8,16H,3H2,1-2H3;1,4,6,11H,2H3;2H2,1H3.
What are the key properties of azidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol?
azidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol has a molecular weight of 666.27 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azidoethane;(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;1-(3-iodo-1-methylpyrazol-4-yl)prop-2-yn-1-ol is sourced from PubChem (CID 165037845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).