(4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol

C13H16BrN3O — CID 114685279

IUPAC(4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol
SMILESCCCn1nncc1C(O)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H16BrN3O/c1-3-6-17-12(8-15-16-17)13(18)10-4-5-11(14)9(2)7-10/h4-5,7-8,13,18H,3,6H2,1-2H3
InChIKeyZMPCSYUXNXCBTO-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.84
Rot. Bonds4

About (4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol

(4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol (PubChem CID 114685279) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol
PubChem CID114685279
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name(4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol
SMILESCCCn1nncc1C(O)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H16BrN3O/c1-3-6-17-12(8-15-16-17)13(18)10-4-5-11(14)9(2)7-10/h4-5,7-8,13,18H,3,6H2,1-2H3
InChIKeyZMPCSYUXNXCBTO-UHFFFAOYSA-N
XLogP2.84
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)-(3-propyltriazol-4-yl)methanol
CID 114684818
(2,4-dibromophenyl)-(3-propyltriazol-4-yl)methanol
CID 114019485
(3,5-dimethylphenyl)-(3-propyltriazol-4-yl)methanol
CID 114684920
(3,4-dimethoxyphenyl)-(3-propyltriazol-4-yl)methanol
CID 114684701
(3-propyltriazol-4-yl)-pyridazin-4-ylmethanol
CID 105126997
(3-fluoro-4-methoxyphenyl)-(3-propyltriazol-4-yl)methanol
CID 114685101
(3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanol
CID 114684911
1-(3-bromo-4-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038815
N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038808
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol
CID 114684943
(5-iodothiophen-3-yl)-(3-propyltriazol-4-yl)methanol
CID 115834141
1-(2,5-dibromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038962

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol?
The IUPAC name of (4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol (CID 114685279) is (4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol.
What is the SMILES notation for (4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol?
The canonical SMILES for (4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol is CCCn1nncc1C(O)c1ccc(Br)c(C)c1.
What is the InChIKey of (4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol?
The InChIKey is ZMPCSYUXNXCBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-3-6-17-12(8-15-16-17)13(18)10-4-5-11(14)9(2)7-10/h4-5,7-8,13,18H,3,6H2,1-2H3.
What are the key properties of (4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol?
(4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol has a molecular weight of 310.20 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol is sourced from PubChem (CID 114685279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).