(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol

C9H12IN5O — CID 164719305

IUPAC(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cn(C)nc2I)nn1
InChIInChI=1S/C9H12IN5O/c1-3-15-5-7(11-13-15)8(16)6-4-14(2)12-9(6)10/h4-5,8,16H,3H2,1-2H3
InChIKeyJIEDWNPQJHRESV-UHFFFAOYSA-N
MW333.13 g/mol
LogP0.72
Rot. Bonds3

About (1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol

(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol (PubChem CID 164719305) has the molecular formula C9H12IN5O and a molecular weight of 333.13 g/mol. Its IUPAC name is (1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
PubChem CID164719305
Molecular FormulaC9H12IN5O
Molecular Weight333.13 g/mol
Exact Mass333.01
IUPAC Name(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cn(C)nc2I)nn1
InChIInChI=1S/C9H12IN5O/c1-3-15-5-7(11-13-15)8(16)6-4-14(2)12-9(6)10/h4-5,8,16H,3H2,1-2H3
InChIKeyJIEDWNPQJHRESV-UHFFFAOYSA-N
XLogP0.72
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol?
The IUPAC name of (1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol (CID 164719305) is (1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol.
What is the SMILES notation for (1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol?
The canonical SMILES for (1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol is CCn1cc(C(O)c2cn(C)nc2I)nn1.
What is the InChIKey of (1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol?
The InChIKey is JIEDWNPQJHRESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN5O/c1-3-15-5-7(11-13-15)8(16)6-4-14(2)12-9(6)10/h4-5,8,16H,3H2,1-2H3.
What are the key properties of (1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol?
(1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol has a molecular weight of 333.13 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyltriazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol is sourced from PubChem (CID 164719305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).