N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine

C11H20N4 — CID 115891188

IUPACN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine
SMILESC=CCCC(CC)NCc1n[nH]c(C)n1
InChIInChI=1S/C11H20N4/c1-4-6-7-10(5-2)12-8-11-13-9(3)14-15-11/h4,10,12H,1,5-8H2,2-3H3,(H,13,14,15)
InChIKeyZAQFVBRSQMEOIE-UHFFFAOYSA-N
MW208.31 g/mol
LogP1.95
Rot. Bonds7

About N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine

N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine (PubChem CID 115891188) has the molecular formula C11H20N4 and a molecular weight of 208.31 g/mol. Its IUPAC name is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine.

Molecular Properties

Compound NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine
PubChem CID115891188
Molecular FormulaC11H20N4
Molecular Weight208.31 g/mol
Exact Mass208.17
IUPAC NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine
SMILESC=CCCC(CC)NCc1n[nH]c(C)n1
InChIInChI=1S/C11H20N4/c1-4-6-7-10(5-2)12-8-11-13-9(3)14-15-11/h4,10,12H,1,5-8H2,2-3H3,(H,13,14,15)
InChIKeyZAQFVBRSQMEOIE-UHFFFAOYSA-N
XLogP1.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.95
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

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
N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]but-1-en-2-amine
CID 172383655

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine?
The IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine (CID 115891188) is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine.
What is the SMILES notation for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine?
The canonical SMILES for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine is C=CCCC(CC)NCc1n[nH]c(C)n1.
What is the InChIKey of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine?
The InChIKey is ZAQFVBRSQMEOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4/c1-4-6-7-10(5-2)12-8-11-13-9(3)14-15-11/h4,10,12H,1,5-8H2,2-3H3,(H,13,14,15).
What are the key properties of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine?
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine has a molecular weight of 208.31 g/mol, XLogP of 1.95, 7 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]hept-6-en-3-amine is sourced from PubChem (CID 115891188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).