N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine

C12H24N4 — CID 61464621

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1nnc(C)n1C
InChIInChI=1S/C12H24N4/c1-5-6-7-8-10(2)13-9-12-15-14-11(3)16(12)4/h10,13H,5-9H2,1-4H3
InChIKeyDEJOGUKQLLRQOI-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.18
Rot. Bonds7

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine (PubChem CID 61464621) has the molecular formula C12H24N4 and a molecular weight of 224.35 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine
PubChem CID61464621
Molecular FormulaC12H24N4
Molecular Weight224.35 g/mol
Exact Mass224.20
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1nnc(C)n1C
InChIInChI=1S/C12H24N4/c1-5-6-7-8-10(2)13-9-12-15-14-11(3)16(12)4/h10,13H,5-9H2,1-4H3
InChIKeyDEJOGUKQLLRQOI-UHFFFAOYSA-N
XLogP2.18
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine
CID 63515827
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-heptan-2-ylguanidine
CID 111195810
3,4-dimethyl-5-pentyl-1,2,4-triazole
CID 91086402
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111195949
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]octan-2-amine
CID 103605015
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine
CID 103777665
1-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine
CID 115715335
methyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate
CID 61499698
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentan-2-ol
CID 106131673
(1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81383502
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212866
(2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)hexan-2-amine
CID 51887428

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine (CID 61464621) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine is CCCCCC(C)NCc1nnc(C)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine?
The InChIKey is DEJOGUKQLLRQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4/c1-5-6-7-8-10(2)13-9-12-15-14-11(3)16(12)4/h10,13H,5-9H2,1-4H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine has a molecular weight of 224.35 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine is sourced from PubChem (CID 61464621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).