N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine

C11H23N5 — CID 107445034

IUPACN'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine
SMILESCC(NCCNC(C)(C)C)c1nncn1C
InChIInChI=1S/C11H23N5/c1-9(10-15-14-8-16(10)5)12-6-7-13-11(2,3)4/h8-9,12-13H,6-7H2,1-5H3
InChIKeyQTGAUPZPKBPHKI-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.85
Rot. Bonds5

About N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine

N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine (PubChem CID 107445034) has the molecular formula C11H23N5 and a molecular weight of 225.34 g/mol. Its IUPAC name is N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine
PubChem CID107445034
Molecular FormulaC11H23N5
Molecular Weight225.34 g/mol
Exact Mass225.20
IUPAC NameN'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine
SMILESCC(NCCNC(C)(C)C)c1nncn1C
InChIInChI=1S/C11H23N5/c1-9(10-15-14-8-16(10)5)12-6-7-13-11(2,3)4/h8-9,12-13H,6-7H2,1-5H3
InChIKeyQTGAUPZPKBPHKI-UHFFFAOYSA-N
XLogP0.85
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine
CID 62119018
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
CID 55211655
3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile
CID 62117721
2-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pentan-3-amine
CID 43783872
2-ethyl-2-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]butan-1-ol
CID 81412437
2-(ethylamino)-2-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 62833078
N-[(4-ethylphenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43703003
1-(4-methyl-1,2,4-triazol-3-yl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 62700669
1-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 63379059
N-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 62118292
1-(4-methyl-1,2,4-triazol-3-yl)-N-(2-pyridin-2-ylethyl)ethanamine
CID 62118649
1-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 43703063

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine (CID 107445034) is N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine is CC(NCCNC(C)(C)C)c1nncn1C.
What is the InChIKey of N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine?
The InChIKey is QTGAUPZPKBPHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N5/c1-9(10-15-14-8-16(10)5)12-6-7-13-11(2,3)4/h8-9,12-13H,6-7H2,1-5H3.
What are the key properties of N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine?
N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine has a molecular weight of 225.34 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 107445034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).