[5-heptan-4-yl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol

C14H27N3O — CID 82995749

IUPAC[5-heptan-4-yl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
SMILESCCCC(CCC)c1nnc(CO)n1CC(C)C
InChIInChI=1S/C14H27N3O/c1-5-7-12(8-6-2)14-16-15-13(10-18)17(14)9-11(3)4/h11-12,18H,5-10H2,1-4H3
InChIKeySDLVXVZKMLIKCV-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.11
Rot. Bonds8

About [5-heptan-4-yl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol

[5-heptan-4-yl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 82995749) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is [5-heptan-4-yl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-heptan-4-yl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
PubChem CID82995749
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name[5-heptan-4-yl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
SMILESCCCC(CCC)c1nnc(CO)n1CC(C)C
InChIInChI=1S/C14H27N3O/c1-5-7-12(8-6-2)14-16-15-13(10-18)17(14)9-11(3)4/h11-12,18H,5-10H2,1-4H3
InChIKeySDLVXVZKMLIKCV-UHFFFAOYSA-N
XLogP3.11
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.11
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-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-heptan-4-yl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol (CID 82995749) is [5-heptan-4-yl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-heptan-4-yl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-heptan-4-yl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol is CCCC(CCC)c1nnc(CO)n1CC(C)C.
What is the InChIKey of [5-heptan-4-yl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is SDLVXVZKMLIKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-5-7-12(8-6-2)14-16-15-13(10-18)17(14)9-11(3)4/h11-12,18H,5-10H2,1-4H3.
What are the key properties of [5-heptan-4-yl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
[5-heptan-4-yl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 253.39 g/mol, XLogP of 3.11, 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-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 82995749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).