[4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol

C13H23N3O2 — CID 113301619

IUPAC[4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1CC1CCCCO1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)16-11(14-15-12(16)9-17)8-10-6-4-5-7-18-10/h10,17H,4-9H2,1-3H3
InChIKeyDTTZNRMGISCCPY-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.64
Rot. Bonds3

About [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol

[4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 113301619) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID113301619
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name[4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1CC1CCCCO1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)16-11(14-15-12(16)9-17)8-10-6-4-5-7-18-10/h10,17H,4-9H2,1-3H3
InChIKeyDTTZNRMGISCCPY-UHFFFAOYSA-N
XLogP1.64
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol (CID 113301619) is [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol is CC(C)(C)n1c(CO)nnc1CC1CCCCO1.
What is the InChIKey of [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is DTTZNRMGISCCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(2,3)16-11(14-15-12(16)9-17)8-10-6-4-5-7-18-10/h10,17H,4-9H2,1-3H3.
What are the key properties of [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 253.35 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 113301619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).