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

C14H27N3O — CID 82995598

IUPAC(4-tert-butyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol
SMILESCCCC(CCC)c1nnc(CO)n1C(C)(C)C
InChIInChI=1S/C14H27N3O/c1-6-8-11(9-7-2)13-16-15-12(10-18)17(13)14(3,4)5/h11,18H,6-10H2,1-5H3
InChIKeyHCTWTOORZPBJIS-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.21
Rot. Bonds6

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

(4-tert-butyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol (PubChem CID 82995598) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is (4-tert-butyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol.

Molecular Properties

Compound Name(4-tert-butyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol
PubChem CID82995598
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name(4-tert-butyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol
SMILESCCCC(CCC)c1nnc(CO)n1C(C)(C)C
InChIInChI=1S/C14H27N3O/c1-6-8-11(9-7-2)13-16-15-12(10-18)17(13)14(3,4)5/h11,18H,6-10H2,1-5H3
InChIKeyHCTWTOORZPBJIS-UHFFFAOYSA-N
XLogP3.21
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol?
The IUPAC name of (4-tert-butyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol (CID 82995598) is (4-tert-butyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol.
What is the SMILES notation for (4-tert-butyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol?
The canonical SMILES for (4-tert-butyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol is CCCC(CCC)c1nnc(CO)n1C(C)(C)C.
What is the InChIKey of (4-tert-butyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol?
The InChIKey is HCTWTOORZPBJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-6-8-11(9-7-2)13-16-15-12(10-18)17(13)14(3,4)5/h11,18H,6-10H2,1-5H3.
What are the key properties of (4-tert-butyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol?
(4-tert-butyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol has a molecular weight of 253.39 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-5-heptan-4-yl-1,2,4-triazol-3-yl)methanol is sourced from PubChem (CID 82995598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).