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

C10H16N4 — CID 106211368

IUPACN-[(2-methyl-1,2,4-triazol-3-yl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1ncnn1C
InChIInChI=1S/C10H16N4/c1-3-4-5-6-7-11-8-10-12-9-13-14(10)2/h1,9,11H,4-8H2,2H3
InChIKeyXQKBYUZPZQNSLK-UHFFFAOYSA-N
MW192.27 g/mol
LogP0.71
Rot. Bonds6

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

N-[(2-methyl-1,2,4-triazol-3-yl)methyl]hex-5-yn-1-amine (PubChem CID 106211368) has the molecular formula C10H16N4 and a molecular weight of 192.27 g/mol. Its IUPAC name is N-[(2-methyl-1,2,4-triazol-3-yl)methyl]hex-5-yn-1-amine.

Molecular Properties

Compound NameN-[(2-methyl-1,2,4-triazol-3-yl)methyl]hex-5-yn-1-amine
PubChem CID106211368
Molecular FormulaC10H16N4
Molecular Weight192.27 g/mol
Exact Mass192.14
IUPAC NameN-[(2-methyl-1,2,4-triazol-3-yl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1ncnn1C
InChIInChI=1S/C10H16N4/c1-3-4-5-6-7-11-8-10-12-9-13-14(10)2/h1,9,11H,4-8H2,2H3
InChIKeyXQKBYUZPZQNSLK-UHFFFAOYSA-N
XLogP0.71
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 106844460
5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol
CID 107317324
3-cyclopentyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 106010455
2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol
CID 115359975
2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]ethyl carbamate
CID 83211857
3-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102905256
N-[(3-methyltriazol-4-yl)methyl]pent-4-yn-1-amine
CID 103739398
N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine
CID 115694223
1-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-ol
CID 106246462
N-[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine
CID 115694172
2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106046082
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106416470

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,2,4-triazol-3-yl)methyl]hex-5-yn-1-amine?
The IUPAC name of N-[(2-methyl-1,2,4-triazol-3-yl)methyl]hex-5-yn-1-amine (CID 106211368) is N-[(2-methyl-1,2,4-triazol-3-yl)methyl]hex-5-yn-1-amine.
What is the SMILES notation for N-[(2-methyl-1,2,4-triazol-3-yl)methyl]hex-5-yn-1-amine?
The canonical SMILES for N-[(2-methyl-1,2,4-triazol-3-yl)methyl]hex-5-yn-1-amine is C#CCCCCNCc1ncnn1C.
What is the InChIKey of N-[(2-methyl-1,2,4-triazol-3-yl)methyl]hex-5-yn-1-amine?
The InChIKey is XQKBYUZPZQNSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4/c1-3-4-5-6-7-11-8-10-12-9-13-14(10)2/h1,9,11H,4-8H2,2H3.
What are the key properties of N-[(2-methyl-1,2,4-triazol-3-yl)methyl]hex-5-yn-1-amine?
N-[(2-methyl-1,2,4-triazol-3-yl)methyl]hex-5-yn-1-amine has a molecular weight of 192.27 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,2,4-triazol-3-yl)methyl]hex-5-yn-1-amine is sourced from PubChem (CID 106211368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).