5-propan-2-yl-4H-triazol-4-ol

C5H9N3O — CID 168792941

IUPAC5-propan-2-yl-4H-triazol-4-ol
SMILESCC(C)C1=NN=NC1O
InChIInChI=1S/C5H9N3O/c1-3(2)4-5(9)7-8-6-4/h3,5,9H,1-2H3
InChIKeyITBRVDLPCWSGKF-UHFFFAOYSA-N
MW127.15 g/mol
LogP0.78
Rot. Bonds1

About 5-propan-2-yl-4H-triazol-4-ol

5-propan-2-yl-4H-triazol-4-ol (PubChem CID 168792941) has the molecular formula C5H9N3O and a molecular weight of 127.15 g/mol. Its IUPAC name is 5-propan-2-yl-4H-triazol-4-ol.

Molecular Properties

Compound Name5-propan-2-yl-4H-triazol-4-ol
PubChem CID168792941
Molecular FormulaC5H9N3O
Molecular Weight127.15 g/mol
Exact Mass127.07
IUPAC Name5-propan-2-yl-4H-triazol-4-ol
SMILESCC(C)C1=NN=NC1O
InChIInChI=1S/C5H9N3O/c1-3(2)4-5(9)7-8-6-4/h3,5,9H,1-2H3
InChIKeyITBRVDLPCWSGKF-UHFFFAOYSA-N
XLogP0.78
TPSA57.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-4H-triazol-4-ol?
The IUPAC name of 5-propan-2-yl-4H-triazol-4-ol (CID 168792941) is 5-propan-2-yl-4H-triazol-4-ol.
What is the SMILES notation for 5-propan-2-yl-4H-triazol-4-ol?
The canonical SMILES for 5-propan-2-yl-4H-triazol-4-ol is CC(C)C1=NN=NC1O.
What is the InChIKey of 5-propan-2-yl-4H-triazol-4-ol?
The InChIKey is ITBRVDLPCWSGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O/c1-3(2)4-5(9)7-8-6-4/h3,5,9H,1-2H3.
What are the key properties of 5-propan-2-yl-4H-triazol-4-ol?
5-propan-2-yl-4H-triazol-4-ol has a molecular weight of 127.15 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-4H-triazol-4-ol is sourced from PubChem (CID 168792941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).