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

C13H25N3O — CID 82995675

IUPAC(5-heptan-4-yl-4-propyl-1,2,4-triazol-3-yl)methanol
SMILESCCCC(CCC)c1nnc(CO)n1CCC
InChIInChI=1S/C13H25N3O/c1-4-7-11(8-5-2)13-15-14-12(10-17)16(13)9-6-3/h11,17H,4-10H2,1-3H3
InChIKeyUJOHFSVBPGZBQC-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.86
Rot. Bonds8

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

(5-heptan-4-yl-4-propyl-1,2,4-triazol-3-yl)methanol (PubChem CID 82995675) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is (5-heptan-4-yl-4-propyl-1,2,4-triazol-3-yl)methanol.

Molecular Properties

Compound Name(5-heptan-4-yl-4-propyl-1,2,4-triazol-3-yl)methanol
PubChem CID82995675
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name(5-heptan-4-yl-4-propyl-1,2,4-triazol-3-yl)methanol
SMILESCCCC(CCC)c1nnc(CO)n1CCC
InChIInChI=1S/C13H25N3O/c1-4-7-11(8-5-2)13-15-14-12(10-17)16(13)9-6-3/h11,17H,4-10H2,1-3H3
InChIKeyUJOHFSVBPGZBQC-UHFFFAOYSA-N
XLogP2.86
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-heptan-4-yl-4-propyl-1,2,4-triazol-3-yl)methanol?
The IUPAC name of (5-heptan-4-yl-4-propyl-1,2,4-triazol-3-yl)methanol (CID 82995675) is (5-heptan-4-yl-4-propyl-1,2,4-triazol-3-yl)methanol.
What is the SMILES notation for (5-heptan-4-yl-4-propyl-1,2,4-triazol-3-yl)methanol?
The canonical SMILES for (5-heptan-4-yl-4-propyl-1,2,4-triazol-3-yl)methanol is CCCC(CCC)c1nnc(CO)n1CCC.
What is the InChIKey of (5-heptan-4-yl-4-propyl-1,2,4-triazol-3-yl)methanol?
The InChIKey is UJOHFSVBPGZBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-4-7-11(8-5-2)13-15-14-12(10-17)16(13)9-6-3/h11,17H,4-10H2,1-3H3.
What are the key properties of (5-heptan-4-yl-4-propyl-1,2,4-triazol-3-yl)methanol?
(5-heptan-4-yl-4-propyl-1,2,4-triazol-3-yl)methanol has a molecular weight of 239.36 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-heptan-4-yl-4-propyl-1,2,4-triazol-3-yl)methanol is sourced from PubChem (CID 82995675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).