N-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine

C12H22N4 — CID 79592561

IUPACN-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine
SMILESCn1ncnc1CC=CCCNC(C)(C)C
InChIInChI=1S/C12H22N4/c1-12(2,3)14-9-7-5-6-8-11-13-10-15-16(11)4/h5-6,10,14H,7-9H2,1-4H3
InChIKeyIHJNRBTZEIXJHX-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.69
Rot. Bonds5

About N-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine

N-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine (PubChem CID 79592561) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is N-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine
PubChem CID79592561
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC NameN-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine
SMILESCn1ncnc1CC=CCCNC(C)(C)C
InChIInChI=1S/C12H22N4/c1-12(2,3)14-9-7-5-6-8-11-13-10-15-16(11)4/h5-6,10,14H,7-9H2,1-4H3
InChIKeyIHJNRBTZEIXJHX-UHFFFAOYSA-N
XLogP1.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine?
The IUPAC name of N-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine (CID 79592561) is N-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine.
What is the SMILES notation for N-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine?
The canonical SMILES for N-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine is Cn1ncnc1CC=CCCNC(C)(C)C.
What is the InChIKey of N-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine?
The InChIKey is IHJNRBTZEIXJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-12(2,3)14-9-7-5-6-8-11-13-10-15-16(11)4/h5-6,10,14H,7-9H2,1-4H3.
What are the key properties of N-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine?
N-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine has a molecular weight of 222.34 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(2-methyl-1,2,4-triazol-3-yl)pent-3-en-1-amine is sourced from PubChem (CID 79592561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).