N-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

C11H18N6 — CID 64548472

IUPACN-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCC(NCCCc1ncn[nH]1)c1nccn1C
InChIInChI=1S/C11H18N6/c1-9(11-13-6-7-17(11)2)12-5-3-4-10-14-8-15-16-10/h6-9,12H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyVXCBEKMMRJEUCX-UHFFFAOYSA-N
MW234.31 g/mol
LogP0.82
Rot. Bonds6

About N-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

N-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 64548472) has the molecular formula C11H18N6 and a molecular weight of 234.31 g/mol. Its IUPAC name is N-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID64548472
Molecular FormulaC11H18N6
Molecular Weight234.31 g/mol
Exact Mass234.16
IUPAC NameN-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCC(NCCCc1ncn[nH]1)c1nccn1C
InChIInChI=1S/C11H18N6/c1-9(11-13-6-7-17(11)2)12-5-3-4-10-14-8-15-16-10/h6-9,12H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyVXCBEKMMRJEUCX-UHFFFAOYSA-N
XLogP0.82
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,3-thiazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64990454
4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine
CID 115516455
N-[1-(1-methylimidazol-2-yl)ethyl]pent-4-yn-1-amine
CID 103914331
N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548047
N-[1-(2-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64517417
5-[1-(1-methylimidazol-2-yl)ethylamino]pentanamide
CID 106234642
N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547504
N-[1-(4-propan-2-yloxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548241
N-(2-ethylsulfonylethyl)-1-(1-methylimidazol-2-yl)ethanamine
CID 103913887
1-(2-methylpropyl)-3-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazin-2-one
CID 64530049
N-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine
CID 104655720
N-(1-naphthalen-2-ylethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547875

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 64548472) is N-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is CC(NCCCc1ncn[nH]1)c1nccn1C.
What is the InChIKey of N-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is VXCBEKMMRJEUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6/c1-9(11-13-6-7-17(11)2)12-5-3-4-10-14-8-15-16-10/h6-9,12H,3-5H2,1-2H3,(H,14,15,16).
What are the key properties of N-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 234.31 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 64548472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).