[1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol

C13H16BrN3O — CID 94943355

IUPAC[1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
SMILESCC(C)c1c(CO)nnn1Cc1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O/c1-9(2)13-12(8-18)15-16-17(13)7-10-3-5-11(14)6-4-10/h3-6,9,18H,7-8H2,1-2H3
InChIKeyLWQRVUITISHARD-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.70
Rot. Bonds4

About [1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol

[1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol (PubChem CID 94943355) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is [1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
PubChem CID94943355
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name[1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
SMILESCC(C)c1c(CO)nnn1Cc1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O/c1-9(2)13-12(8-18)15-16-17(13)7-10-3-5-11(14)6-4-10/h3-6,9,18H,7-8H2,1-2H3
InChIKeyLWQRVUITISHARD-UHFFFAOYSA-N
XLogP2.70
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol?
The IUPAC name of [1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol (CID 94943355) is [1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol.
What is the SMILES notation for [1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol?
The canonical SMILES for [1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol is CC(C)c1c(CO)nnn1Cc1ccc(Br)cc1.
What is the InChIKey of [1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol?
The InChIKey is LWQRVUITISHARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(2)13-12(8-18)15-16-17(13)7-10-3-5-11(14)6-4-10/h3-6,9,18H,7-8H2,1-2H3.
What are the key properties of [1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol?
[1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol has a molecular weight of 310.19 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol is sourced from PubChem (CID 94943355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).