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

C12H22N4 — CID 103561977

IUPAC3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
SMILESCC(C)C1CC(NCCCc2ncn[nH]2)C1
InChIInChI=1S/C12H22N4/c1-9(2)10-6-11(7-10)13-5-3-4-12-14-8-15-16-12/h8-11,13H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyCABUFPQSAKANHO-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.76
Rot. Bonds6

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

3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine (PubChem CID 103561977) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
PubChem CID103561977
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
SMILESCC(C)C1CC(NCCCc2ncn[nH]2)C1
InChIInChI=1S/C12H22N4/c1-9(2)10-6-11(7-10)13-5-3-4-12-14-8-15-16-12/h8-11,13H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyCABUFPQSAKANHO-UHFFFAOYSA-N
XLogP1.76
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.76
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

3,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine
CID 64750854
3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine
CID 64745827
3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
CID 64548273
1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidin-3-amine
CID 64547694
3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
CID 64518980
4-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexan-1-amine
CID 62709177
1-(cyclopropylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-2-sulfonamide
CID 106068114
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexanamine
CID 64545973
propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
CID 64530259
2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 64547511
5-[10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210020
2-(cyclopropylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64531149

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine?
The IUPAC name of 3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine (CID 103561977) is 3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine.
What is the SMILES notation for 3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine?
The canonical SMILES for 3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine is CC(C)C1CC(NCCCc2ncn[nH]2)C1.
What is the InChIKey of 3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine?
The InChIKey is CABUFPQSAKANHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-9(2)10-6-11(7-10)13-5-3-4-12-14-8-15-16-12/h8-11,13H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine?
3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine has a molecular weight of 222.34 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine is sourced from PubChem (CID 103561977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).