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

C13H24N4O — CID 112593401

IUPAC[4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)(C)n1c(CN)nnc1CC1CCCCO1
InChIInChI=1S/C13H24N4O/c1-13(2,3)17-11(15-16-12(17)9-14)8-10-6-4-5-7-18-10/h10H,4-9,14H2,1-3H3
InChIKeyVMYMKQQAUUIPTO-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.60
Rot. Bonds3

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

[4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 112593401) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID112593401
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name[4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)(C)n1c(CN)nnc1CC1CCCCO1
InChIInChI=1S/C13H24N4O/c1-13(2,3)17-11(15-16-12(17)9-14)8-10-6-4-5-7-18-10/h10H,4-9,14H2,1-3H3
InChIKeyVMYMKQQAUUIPTO-UHFFFAOYSA-N
XLogP1.60
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(oxolan-2-yl)ethanamine
CID 60975542
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-2-yl)methanamine
CID 61609294
2-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine
CID 64097506
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxan-4-amine
CID 64097507
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-propyloxan-4-amine
CID 64099672
2-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine
CID 64099870
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propyloxan-4-amine
CID 64101826
2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxan-4-amine
CID 64102026
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-yloxan-4-amine
CID 64102028
2-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine
CID 64102315
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-propyloxan-4-amine
CID 64102997
2-ethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]oxan-4-amine
CID 64103201

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine (CID 112593401) is [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine is CC(C)(C)n1c(CN)nnc1CC1CCCCO1.
What is the InChIKey of [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is VMYMKQQAUUIPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-13(2,3)17-11(15-16-12(17)9-14)8-10-6-4-5-7-18-10/h10H,4-9,14H2,1-3H3.
What are the key properties of [4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine?
[4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 252.36 g/mol, XLogP of 1.60, 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]methanamine is sourced from PubChem (CID 112593401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).