(2-bromo-5-iodophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol

C12H13BrIN3O — CID 112744828

IUPAC(2-bromo-5-iodophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol
SMILESCCCn1ncnc1C(O)c1cc(I)ccc1Br
InChIInChI=1S/C12H13BrIN3O/c1-2-5-17-12(15-7-16-17)11(18)9-6-8(14)3-4-10(9)13/h3-4,6-7,11,18H,2,5H2,1H3
InChIKeyNNFFEDNZMQPJIY-UHFFFAOYSA-N
MW422.06 g/mol
LogP3.14
Rot. Bonds4

About (2-bromo-5-iodophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol

(2-bromo-5-iodophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol (PubChem CID 112744828) has the molecular formula C12H13BrIN3O and a molecular weight of 422.06 g/mol. Its IUPAC name is (2-bromo-5-iodophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol.

Molecular Properties

Compound Name(2-bromo-5-iodophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol
PubChem CID112744828
Molecular FormulaC12H13BrIN3O
Molecular Weight422.06 g/mol
Exact Mass420.93
IUPAC Name(2-bromo-5-iodophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol
SMILESCCCn1ncnc1C(O)c1cc(I)ccc1Br
InChIInChI=1S/C12H13BrIN3O/c1-2-5-17-12(15-7-16-17)11(18)9-6-8(14)3-4-10(9)13/h3-4,6-7,11,18H,2,5H2,1H3
InChIKeyNNFFEDNZMQPJIY-UHFFFAOYSA-N
XLogP3.14
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.06
LogP ≤ 53.14
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-aminophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol
CID 112744495
(2-bromo-5-chlorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanol
CID 114636718
(2-bromo-5-chlorophenyl)-(2-propylpyrazol-3-yl)methanol
CID 66156283
(2-bromo-5-methylphenyl)-(1-propylimidazol-2-yl)methanol
CID 81116918
(2-bromo-5-chlorophenyl)-(1-propylimidazol-2-yl)methanol
CID 66156091
1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105162566
1-(2,5-dibromophenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003171
(2-bromo-4-chlorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanol
CID 114637368
1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114027282
(3-bromo-2-methylphenyl)-(4-chloro-1-propylpyrazol-5-yl)methanol
CID 115835600
6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole
CID 79785413
(2-bromophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanol
CID 114634907

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-iodophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol?
The IUPAC name of (2-bromo-5-iodophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol (CID 112744828) is (2-bromo-5-iodophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol.
What is the SMILES notation for (2-bromo-5-iodophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol?
The canonical SMILES for (2-bromo-5-iodophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol is CCCn1ncnc1C(O)c1cc(I)ccc1Br.
What is the InChIKey of (2-bromo-5-iodophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol?
The InChIKey is NNFFEDNZMQPJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrIN3O/c1-2-5-17-12(15-7-16-17)11(18)9-6-8(14)3-4-10(9)13/h3-4,6-7,11,18H,2,5H2,1H3.
What are the key properties of (2-bromo-5-iodophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol?
(2-bromo-5-iodophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol has a molecular weight of 422.06 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-iodophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanol is sourced from PubChem (CID 112744828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).