N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine

C10H18N4 — CID 104583258

IUPACN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine
SMILESC=CCCC(C)NCc1n[nH]c(C)n1
InChIInChI=1S/C10H18N4/c1-4-5-6-8(2)11-7-10-12-9(3)13-14-10/h4,8,11H,1,5-7H2,2-3H3,(H,12,13,14)
InChIKeyGKUUCHOVCFOZEK-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.56
Rot. Bonds6

About N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine

N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine (PubChem CID 104583258) has the molecular formula C10H18N4 and a molecular weight of 194.28 g/mol. Its IUPAC name is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine.

Molecular Properties

Compound NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine
PubChem CID104583258
Molecular FormulaC10H18N4
Molecular Weight194.28 g/mol
Exact Mass194.15
IUPAC NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine
SMILESC=CCCC(C)NCc1n[nH]c(C)n1
InChIInChI=1S/C10H18N4/c1-4-5-6-8(2)11-7-10-12-9(3)13-14-10/h4,8,11H,1,5-7H2,2-3H3,(H,12,13,14)
InChIKeyGKUUCHOVCFOZEK-UHFFFAOYSA-N
XLogP1.56
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine
CID 123505695
1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine
CID 123830937
2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine
CID 163581983
1-hex-5-en-3-yl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea
CID 121525289
1-[(3R)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea
CID 129433839
1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea
CID 129433840
(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine
CID 162593219
N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]heptan-4-amine
CID 56700669
1-(1H-1,2,4-triazol-5-yl)but-3-en-1-amine
CID 65363135
3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine
CID 118118747
5-(1-amino-3-methylpent-4-enyl)-1H-1,2,4-triazol-3-amine
CID 123972560
ethane;N-ethyl-1-[3-[(Z)-3-iminobut-1-enyl]-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 145536085

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine?
The IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine (CID 104583258) is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine.
What is the SMILES notation for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine?
The canonical SMILES for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine is C=CCCC(C)NCc1n[nH]c(C)n1.
What is the InChIKey of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine?
The InChIKey is GKUUCHOVCFOZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4/c1-4-5-6-8(2)11-7-10-12-9(3)13-14-10/h4,8,11H,1,5-7H2,2-3H3,(H,12,13,14).
What are the key properties of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine?
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine has a molecular weight of 194.28 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine is sourced from PubChem (CID 104583258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).