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

C14H25N3O — CID 106829425

IUPAC[4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol
SMILESCC1(c2nnc(CO)n2C(C)(C)C)CCCCC1
InChIInChI=1S/C14H25N3O/c1-13(2,3)17-11(10-18)15-16-12(17)14(4)8-6-5-7-9-14/h18H,5-10H2,1-4H3
InChIKeyGAXWLULHEPCIEC-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.75
Rot. Bonds2

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

[4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 106829425) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is [4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol
PubChem CID106829425
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name[4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol
SMILESCC1(c2nnc(CO)n2C(C)(C)C)CCCCC1
InChIInChI=1S/C14H25N3O/c1-13(2,3)17-11(10-18)15-16-12(17)14(4)8-6-5-7-9-14/h18H,5-10H2,1-4H3
InChIKeyGAXWLULHEPCIEC-UHFFFAOYSA-N
XLogP2.75
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.75
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-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol (CID 106829425) is [4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol is CC1(c2nnc(CO)n2C(C)(C)C)CCCCC1.
What is the InChIKey of [4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is GAXWLULHEPCIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-13(2,3)17-11(10-18)15-16-12(17)14(4)8-6-5-7-9-14/h18H,5-10H2,1-4H3.
What are the key properties of [4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 251.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 106829425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).