(3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol

C15H11ClIN3O — CID 103217123

IUPAC(3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol
SMILESOC(c1ccc(I)c(Cl)c1)c1cnnn1-c1ccccc1
InChIInChI=1S/C15H11ClIN3O/c16-12-8-10(6-7-13(12)17)15(21)14-9-18-19-20(14)11-4-2-1-3-5-11/h1-9,15,21H
InChIKeyOKBCWEGHDRLNQB-UHFFFAOYSA-N
MW411.63 g/mol
LogP3.61
Rot. Bonds3

About (3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol

(3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol (PubChem CID 103217123) has the molecular formula C15H11ClIN3O and a molecular weight of 411.63 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol
PubChem CID103217123
Molecular FormulaC15H11ClIN3O
Molecular Weight411.63 g/mol
Exact Mass410.96
IUPAC Name(3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol
SMILESOC(c1ccc(I)c(Cl)c1)c1cnnn1-c1ccccc1
InChIInChI=1S/C15H11ClIN3O/c16-12-8-10(6-7-13(12)17)15(21)14-9-18-19-20(14)11-4-2-1-3-5-11/h1-9,15,21H
InChIKeyOKBCWEGHDRLNQB-UHFFFAOYSA-N
XLogP3.61
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.63
LogP ≤ 53.61
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

(3,4-difluorophenyl)-(3-phenyltriazol-4-yl)methanol
CID 114684827
(2-chlorophenyl)-(3-phenyltriazol-4-yl)methanol
CID 114684777
(3-fluorophenyl)-(3-phenyltriazol-4-yl)methanol
CID 114684808
(3-chloro-5-fluorophenyl)-(3-phenyltriazol-4-yl)methanol
CID 114685520
(3-phenyltriazol-4-yl)-pyridazin-4-ylmethanol
CID 105128605
(3-methoxyphenyl)-(3-phenyltriazol-4-yl)methanol
CID 114684694
(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol
CID 22873117
(3,4-dichlorophenyl)-(2-phenylpyrazol-3-yl)methanol
CID 107329830
(2-iodophenyl)-(3-phenyltriazol-4-yl)methanamine
CID 105043267
2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol
CID 115835918
(3-chloro-4-iodophenyl)-(1-methylpyrazol-4-yl)methanol
CID 103216660
(5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol
CID 115835877

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol?
The IUPAC name of (3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol (CID 103217123) is (3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol.
What is the SMILES notation for (3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol?
The canonical SMILES for (3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol is OC(c1ccc(I)c(Cl)c1)c1cnnn1-c1ccccc1.
What is the InChIKey of (3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol?
The InChIKey is OKBCWEGHDRLNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClIN3O/c16-12-8-10(6-7-13(12)17)15(21)14-9-18-19-20(14)11-4-2-1-3-5-11/h1-9,15,21H.
What are the key properties of (3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol?
(3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol has a molecular weight of 411.63 g/mol, XLogP of 3.61, 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)-(3-phenyltriazol-4-yl)methanol is sourced from PubChem (CID 103217123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).