(3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol

C12H13ClIN3O — CID 112744845

IUPAC(3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol
SMILESCC(C)n1ncnc1C(O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H13ClIN3O/c1-7(2)17-12(15-6-16-17)11(18)8-3-4-10(14)9(13)5-8/h3-7,11,18H,1-2H3
InChIKeyJNZQCXSMGYBQHF-UHFFFAOYSA-N
MW377.61 g/mol
LogP3.20
Rot. Bonds3

About (3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol

(3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol (PubChem CID 112744845) has the molecular formula C12H13ClIN3O and a molecular weight of 377.61 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol
PubChem CID112744845
Molecular FormulaC12H13ClIN3O
Molecular Weight377.61 g/mol
Exact Mass376.98
IUPAC Name(3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol
SMILESCC(C)n1ncnc1C(O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H13ClIN3O/c1-7(2)17-12(15-6-16-17)11(18)8-3-4-10(14)9(13)5-8/h3-7,11,18H,1-2H3
InChIKeyJNZQCXSMGYBQHF-UHFFFAOYSA-N
XLogP3.20
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.61
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-iodophenyl)-(1-methylpyrazol-4-yl)methanol
CID 103216660
(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methanol
CID 103216817
1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 103216914
(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methanol
CID 103217178
(3-chloro-4-iodophenyl)-(2,4,5-trimethylphenyl)methanol
CID 103216864
(3-chloro-4-iodophenyl)-(3-fluoro-5-methylphenyl)methanol
CID 103216999
1-(3-chloro-4-iodophenyl)-2-pyridin-4-ylpropan-1-ol
CID 103222612
2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-1-iodobenzene
CID 103210747
(3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol
CID 114273349
(4-chloro-1-propan-2-ylpyrazol-5-yl)-quinoxalin-6-ylmethanol
CID 114643685
(3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol
CID 103217123
(3-chloro-4-methoxyphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol
CID 114636145

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol?
The IUPAC name of (3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol (CID 112744845) is (3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol.
What is the SMILES notation for (3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol?
The canonical SMILES for (3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol is CC(C)n1ncnc1C(O)c1ccc(I)c(Cl)c1.
What is the InChIKey of (3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol?
The InChIKey is JNZQCXSMGYBQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClIN3O/c1-7(2)17-12(15-6-16-17)11(18)8-3-4-10(14)9(13)5-8/h3-7,11,18H,1-2H3.
What are the key properties of (3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol?
(3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol has a molecular weight of 377.61 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol is sourced from PubChem (CID 112744845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).