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

C12H23N3O — CID 82995674

IUPAC(4-ethyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol
SMILESCCCC(CCC)c1nnc(CO)n1CC
InChIInChI=1S/C12H23N3O/c1-4-7-10(8-5-2)12-14-13-11(9-16)15(12)6-3/h10,16H,4-9H2,1-3H3
InChIKeySMDHSRQCRLKMMX-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.47
Rot. Bonds7

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

(4-ethyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol (PubChem CID 82995674) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (4-ethyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol.

Molecular Properties

Compound Name(4-ethyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol
PubChem CID82995674
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(4-ethyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol
SMILESCCCC(CCC)c1nnc(CO)n1CC
InChIInChI=1S/C12H23N3O/c1-4-7-10(8-5-2)12-14-13-11(9-16)15(12)6-3/h10,16H,4-9H2,1-3H3
InChIKeySMDHSRQCRLKMMX-UHFFFAOYSA-N
XLogP2.47
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol?
The IUPAC name of (4-ethyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol (CID 82995674) is (4-ethyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol.
What is the SMILES notation for (4-ethyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol?
The canonical SMILES for (4-ethyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol is CCCC(CCC)c1nnc(CO)n1CC.
What is the InChIKey of (4-ethyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol?
The InChIKey is SMDHSRQCRLKMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-4-7-10(8-5-2)12-14-13-11(9-16)15(12)6-3/h10,16H,4-9H2,1-3H3.
What are the key properties of (4-ethyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol?
(4-ethyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol has a molecular weight of 225.34 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol is sourced from PubChem (CID 82995674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).