1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine

C13H23N5 — CID 106826728

IUPAC1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESCC1(c2nc(N3CCC(N)C3)n[nH]2)CCCCC1
InChIInChI=1S/C13H23N5/c1-13(6-3-2-4-7-13)11-15-12(17-16-11)18-8-5-10(14)9-18/h10H,2-9,14H2,1H3,(H,15,16,17)
InChIKeyJWLSWLJMBWHGDM-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.56
Rot. Bonds2

About 1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine

1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (PubChem CID 106826728) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
PubChem CID106826728
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESCC1(c2nc(N3CCC(N)C3)n[nH]2)CCCCC1
InChIInChI=1S/C13H23N5/c1-13(6-3-2-4-7-13)11-15-12(17-16-11)18-8-5-10(14)9-18/h10H,2-9,14H2,1H3,(H,15,16,17)
InChIKeyJWLSWLJMBWHGDM-UHFFFAOYSA-N
XLogP1.56
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (CID 106826728) is 1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is CC1(c2nc(N3CCC(N)C3)n[nH]2)CCCCC1.
What is the InChIKey of 1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The InChIKey is JWLSWLJMBWHGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5/c1-13(6-3-2-4-7-13)11-15-12(17-16-11)18-8-5-10(14)9-18/h10H,2-9,14H2,1H3,(H,15,16,17).
What are the key properties of 1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine has a molecular weight of 249.36 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 106826728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).