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

C10H16N4 — CID 104807269

IUPACN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine
SMILESCC#CCCNCCc1ncn(C)n1
InChIInChI=1S/C10H16N4/c1-3-4-5-7-11-8-6-10-12-9-14(2)13-10/h9,11H,5-8H2,1-2H3
InChIKeyCRBYJGWSFGJNOG-UHFFFAOYSA-N
MW192.27 g/mol
LogP0.36
Rot. Bonds5

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

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine (PubChem CID 104807269) has the molecular formula C10H16N4 and a molecular weight of 192.27 g/mol. Its IUPAC name is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine
PubChem CID104807269
Molecular FormulaC10H16N4
Molecular Weight192.27 g/mol
Exact Mass192.14
IUPAC NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine
SMILESCC#CCCNCCc1ncn(C)n1
InChIInChI=1S/C10H16N4/c1-3-4-5-7-11-8-6-10-12-9-14(2)13-10/h9,11H,5-8H2,1-2H3
InChIKeyCRBYJGWSFGJNOG-UHFFFAOYSA-N
XLogP0.36
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 50.36
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

3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
CID 80682574
2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 107911766
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine
CID 114333462
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pent-3-yn-1-amine
CID 114536533
N-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 80683214
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylethanamine
CID 80689611
2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-propan-2-ylacetamide
CID 80683038
N,N-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 80683221
2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115689890
N,N-diethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 80682839
2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
CID 103257998
N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pent-3-yn-1-amine
CID 116643984

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine?
The IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine (CID 104807269) is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine?
The canonical SMILES for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine is CC#CCCNCCc1ncn(C)n1.
What is the InChIKey of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine?
The InChIKey is CRBYJGWSFGJNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4/c1-3-4-5-7-11-8-6-10-12-9-14(2)13-10/h9,11H,5-8H2,1-2H3.
What are the key properties of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine?
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine has a molecular weight of 192.27 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine is sourced from PubChem (CID 104807269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).