3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol

C5H8BrN3O — CID 91641325

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol
SMILESOCCCn1cnc(Br)n1
InChIInChI=1S/C5H8BrN3O/c6-5-7-4-9(8-5)2-1-3-10/h4,10H,1-3H2
InChIKeyKCQPWNAMDBIWAG-UHFFFAOYSA-N
MW206.04 g/mol
LogP0.42
Rot. Bonds3

About 3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol

3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol (PubChem CID 91641325) has the molecular formula C5H8BrN3O and a molecular weight of 206.04 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol
PubChem CID91641325
Molecular FormulaC5H8BrN3O
Molecular Weight206.04 g/mol
Exact Mass204.99
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol
SMILESOCCCn1cnc(Br)n1
InChIInChI=1S/C5H8BrN3O/c6-5-7-4-9(8-5)2-1-3-10/h4,10H,1-3H2
InChIKeyKCQPWNAMDBIWAG-UHFFFAOYSA-N
XLogP0.42
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.04
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol (CID 91641325) is 3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol is OCCCn1cnc(Br)n1.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol?
The InChIKey is KCQPWNAMDBIWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN3O/c6-5-7-4-9(8-5)2-1-3-10/h4,10H,1-3H2.
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol?
3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol has a molecular weight of 206.04 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol is sourced from PubChem (CID 91641325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).