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

C12H21N3O — CID 103167572

IUPAC[4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1CC1CCC1
InChIInChI=1S/C12H21N3O/c1-12(2,3)15-10(7-9-5-4-6-9)13-14-11(15)8-16/h9,16H,4-8H2,1-3H3
InChIKeyNHYVWXOAHLJKBP-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.87
Rot. Bonds3

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

[4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 103167572) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is [4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID103167572
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name[4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1CC1CCC1
InChIInChI=1S/C12H21N3O/c1-12(2,3)15-10(7-9-5-4-6-9)13-14-11(15)8-16/h9,16H,4-8H2,1-3H3
InChIKeyNHYVWXOAHLJKBP-UHFFFAOYSA-N
XLogP1.87
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.87
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-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol (CID 103167572) is [4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol is CC(C)(C)n1c(CO)nnc1CC1CCC1.
What is the InChIKey of [4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is NHYVWXOAHLJKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-12(2,3)15-10(7-9-5-4-6-9)13-14-11(15)8-16/h9,16H,4-8H2,1-3H3.
What are the key properties of [4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 223.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 103167572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).