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

C13H24N4 — CID 97321984

IUPAC(2S)-6-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]hept-5-en-2-amine
SMILESCC(C)=CCC[C@H](C)N[C@@H](C)Cn1cncn1
InChIInChI=1S/C13H24N4/c1-11(2)6-5-7-12(3)16-13(4)8-17-10-14-9-15-17/h6,9-10,12-13,16H,5,7-8H2,1-4H3/t12-,13-/m0/s1
InChIKeyJJUJHALAQQTGJS-STQMWFEESA-N
MW236.36 g/mol
LogP2.39
Rot. Bonds7

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

(2S)-6-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]hept-5-en-2-amine (PubChem CID 97321984) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is (2S)-6-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]hept-5-en-2-amine.

Molecular Properties

Compound Name(2S)-6-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]hept-5-en-2-amine
PubChem CID97321984
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name(2S)-6-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]hept-5-en-2-amine
SMILESCC(C)=CCC[C@H](C)N[C@@H](C)Cn1cncn1
InChIInChI=1S/C13H24N4/c1-11(2)6-5-7-12(3)16-13(4)8-17-10-14-9-15-17/h6,9-10,12-13,16H,5,7-8H2,1-4H3/t12-,13-/m0/s1
InChIKeyJJUJHALAQQTGJS-STQMWFEESA-N
XLogP2.39
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine
CID 115714418
N-propan-2-yl-2-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]amino]acetamide
CID 95207497
1-methoxy-3-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine
CID 115714412
N-[4-(1,2,4-triazol-1-yl)butan-2-yl]hexan-2-amine
CID 115726756
3-methyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]butan-2-amine
CID 115707201
(2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine
CID 97230919
1-[(2S)-2-methylbutyl]-1,2,4-triazole
CID 89197135
N-(pyridin-4-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 115595990
(2S)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 59990743
(2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230929
(2S)-N-[(1R)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230931
2-morpholin-4-yl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
CID 75681051

Frequently Asked Questions

What is the IUPAC name of (2S)-6-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]hept-5-en-2-amine?
The IUPAC name of (2S)-6-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]hept-5-en-2-amine (CID 97321984) is (2S)-6-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]hept-5-en-2-amine.
What is the SMILES notation for (2S)-6-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]hept-5-en-2-amine?
The canonical SMILES for (2S)-6-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]hept-5-en-2-amine is CC(C)=CCC[C@H](C)N[C@@H](C)Cn1cncn1.
What is the InChIKey of (2S)-6-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]hept-5-en-2-amine?
The InChIKey is JJUJHALAQQTGJS-STQMWFEESA-N. The full InChI is InChI=1S/C13H24N4/c1-11(2)6-5-7-12(3)16-13(4)8-17-10-14-9-15-17/h6,9-10,12-13,16H,5,7-8H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of (2S)-6-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]hept-5-en-2-amine?
(2S)-6-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]hept-5-en-2-amine has a molecular weight of 236.36 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]hept-5-en-2-amine is sourced from PubChem (CID 97321984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).