N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride

C7H16Cl2N4 — CID 154878724

IUPACN-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride
SMILESCCCNCCc1ncn[nH]1.Cl.Cl
InChIInChI=1S/C7H14N4.2ClH/c1-2-4-8-5-3-7-9-6-10-11-7;;/h6,8H,2-5H2,1H3,(H,9,10,11);2*1H
InChIKeyFSJCMELROLIQOE-UHFFFAOYSA-N
MW227.14 g/mol
LogP1.19
Rot. Bonds5

About N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride (PubChem CID 154878724) has the molecular formula C7H16Cl2N4 and a molecular weight of 227.14 g/mol. Its IUPAC name is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride
PubChem CID154878724
Molecular FormulaC7H16Cl2N4
Molecular Weight227.14 g/mol
Exact Mass226.08
IUPAC NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride
SMILESCCCNCCc1ncn[nH]1.Cl.Cl
InChIInChI=1S/C7H14N4.2ClH/c1-2-4-8-5-3-7-9-6-10-11-7;;/h6,8H,2-5H2,1H3,(H,9,10,11);2*1H
InChIKeyFSJCMELROLIQOE-UHFFFAOYSA-N
XLogP1.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]hexan-1-amine
CID 64547937
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64546169
3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide
CID 106068101
2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol
CID 81419957
2-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol
CID 81419956
3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 64548497
5-heptadecyl-1H-1,2,4-triazole
CID 558137
3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
CID 114137262
N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine
CID 60978735
N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547531
N,N-diethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546177
N-[(1-ethylimidazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546572

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride?
The IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride (CID 154878724) is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride.
What is the SMILES notation for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride?
The canonical SMILES for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride is CCCNCCc1ncn[nH]1.Cl.Cl.
What is the InChIKey of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride?
The InChIKey is FSJCMELROLIQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4.2ClH/c1-2-4-8-5-3-7-9-6-10-11-7;;/h6,8H,2-5H2,1H3,(H,9,10,11);2*1H.
What are the key properties of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride?
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride has a molecular weight of 227.14 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride is sourced from PubChem (CID 154878724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).