N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine

C12H22N4 — CID 115891187

IUPACN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine
SMILESC=CCCC(CCC)NCc1n[nH]c(C)n1
InChIInChI=1S/C12H22N4/c1-4-6-8-11(7-5-2)13-9-12-14-10(3)15-16-12/h4,11,13H,1,5-9H2,2-3H3,(H,14,15,16)
InChIKeyKJTJDMOESSGZMJ-UHFFFAOYSA-N
MW222.34 g/mol
LogP2.34
Rot. Bonds8

About N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine

N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine (PubChem CID 115891187) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine.

Molecular Properties

Compound NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine
PubChem CID115891187
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine
SMILESC=CCCC(CCC)NCc1n[nH]c(C)n1
InChIInChI=1S/C12H22N4/c1-4-6-8-11(7-5-2)13-9-12-14-10(3)15-16-12/h4,11,13H,1,5-9H2,2-3H3,(H,14,15,16)
InChIKeyKJTJDMOESSGZMJ-UHFFFAOYSA-N
XLogP2.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 52.34
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
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
N-methyl-1-(1H-1,2,4-triazol-5-yl)pent-4-en-1-amine
CID 65360075
N-ethyl-1-(1H-1,2,4-triazol-5-yl)hex-5-en-1-amine
CID 65360085

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine?
The IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine (CID 115891187) is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine.
What is the SMILES notation for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine?
The canonical SMILES for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine is C=CCCC(CCC)NCc1n[nH]c(C)n1.
What is the InChIKey of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine?
The InChIKey is KJTJDMOESSGZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-4-6-8-11(7-5-2)13-9-12-14-10(3)15-16-12/h4,11,13H,1,5-9H2,2-3H3,(H,14,15,16).
What are the key properties of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine?
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine has a molecular weight of 222.34 g/mol, XLogP of 2.34, 8 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]oct-7-en-4-amine is sourced from PubChem (CID 115891187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).