(4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine

C9H18N4O — CID 83880337

IUPAC(4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine
SMILESCCOc1nnc(CN)n1C(C)(C)C
InChIInChI=1S/C9H18N4O/c1-5-14-8-12-11-7(6-10)13(8)9(2,3)4/h5-6,10H2,1-4H3
InChIKeyMWJASCOBJTXNMQ-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.89
Rot. Bonds3

About (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine

(4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine (PubChem CID 83880337) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine.

Molecular Properties

Compound Name(4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine
PubChem CID83880337
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name(4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine
SMILESCCOc1nnc(CN)n1C(C)(C)C
InChIInChI=1S/C9H18N4O/c1-5-14-8-12-11-7(6-10)13(8)9(2,3)4/h5-6,10H2,1-4H3
InChIKeyMWJASCOBJTXNMQ-UHFFFAOYSA-N
XLogP0.89
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol
CID 115396428
4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde
CID 83880100
(4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine
CID 83895252
2-(5-ethoxy-4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 83880339
3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole
CID 115399488
[4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944116
[5-methoxy-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 83876417
3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole
CID 115399000
(5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine
CID 112593472
[4-tert-butyl-5-(2-fluoro-5-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593345
[4-tert-butyl-5-[1-(2-methylpropyl)cyclopentyl]-1,2,4-triazol-3-yl]methanamine
CID 115944109
2-(5-ethoxy-4-methyl-1,2,4-triazol-3-yl)acetic acid
CID 83876511

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine?
The IUPAC name of (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine (CID 83880337) is (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine.
What is the SMILES notation for (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine?
The canonical SMILES for (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine is CCOc1nnc(CN)n1C(C)(C)C.
What is the InChIKey of (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine?
The InChIKey is MWJASCOBJTXNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-5-14-8-12-11-7(6-10)13(8)9(2,3)4/h5-6,10H2,1-4H3.
What are the key properties of (4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine?
(4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine has a molecular weight of 198.27 g/mol, XLogP of 0.89, 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-ethoxy-1,2,4-triazol-3-yl)methanamine is sourced from PubChem (CID 83880337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).