(4-iodophenyl)methyl 1-propyltriazole-4-carboxylate

C13H14IN3O2 — CID 167918078

IUPAC(4-iodophenyl)methyl 1-propyltriazole-4-carboxylate
SMILESCCCn1cc(C(=O)OCc2ccc(I)cc2)nn1
InChIInChI=1S/C13H14IN3O2/c1-2-7-17-8-12(15-16-17)13(18)19-9-10-3-5-11(14)6-4-10/h3-6,8H,2,7,9H2,1H3
InChIKeyUFPBKNIBQKOMOY-UHFFFAOYSA-N
MW371.18 g/mol
LogP2.65
Rot. Bonds5

About (4-iodophenyl)methyl 1-propyltriazole-4-carboxylate

(4-iodophenyl)methyl 1-propyltriazole-4-carboxylate (PubChem CID 167918078) has the molecular formula C13H14IN3O2 and a molecular weight of 371.18 g/mol. Its IUPAC name is (4-iodophenyl)methyl 1-propyltriazole-4-carboxylate.

Molecular Properties

Compound Name(4-iodophenyl)methyl 1-propyltriazole-4-carboxylate
PubChem CID167918078
Molecular FormulaC13H14IN3O2
Molecular Weight371.18 g/mol
Exact Mass371.01
IUPAC Name(4-iodophenyl)methyl 1-propyltriazole-4-carboxylate
SMILESCCCn1cc(C(=O)OCc2ccc(I)cc2)nn1
InChIInChI=1S/C13H14IN3O2/c1-2-7-17-8-12(15-16-17)13(18)19-9-10-3-5-11(14)6-4-10/h3-6,8H,2,7,9H2,1H3
InChIKeyUFPBKNIBQKOMOY-UHFFFAOYSA-N
XLogP2.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(6-oxo-1-propylpyridazine-3-carbonyl)oxymethyl]phenyl]methyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 30563601
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
benzyl 1-iodotriazole-4-carboxylate
CID 155038216
ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate
CID 139211404
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate
CID 139186683
octyl 1-benzyltriazole-4-carboxylate
CID 132517584
ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate
CID 118622495
1-[2-[(4-methoxyphenyl)methoxy]ethyl]triazole-4-carbohydrazide
CID 63575381
(4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734963
3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate
CID 66226673
10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate
CID 91735290

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)methyl 1-propyltriazole-4-carboxylate?
The IUPAC name of (4-iodophenyl)methyl 1-propyltriazole-4-carboxylate (CID 167918078) is (4-iodophenyl)methyl 1-propyltriazole-4-carboxylate.
What is the SMILES notation for (4-iodophenyl)methyl 1-propyltriazole-4-carboxylate?
The canonical SMILES for (4-iodophenyl)methyl 1-propyltriazole-4-carboxylate is CCCn1cc(C(=O)OCc2ccc(I)cc2)nn1.
What is the InChIKey of (4-iodophenyl)methyl 1-propyltriazole-4-carboxylate?
The InChIKey is UFPBKNIBQKOMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O2/c1-2-7-17-8-12(15-16-17)13(18)19-9-10-3-5-11(14)6-4-10/h3-6,8H,2,7,9H2,1H3.
What are the key properties of (4-iodophenyl)methyl 1-propyltriazole-4-carboxylate?
(4-iodophenyl)methyl 1-propyltriazole-4-carboxylate has a molecular weight of 371.18 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)methyl 1-propyltriazole-4-carboxylate is sourced from PubChem (CID 167918078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).