N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine

C17H30N4 — CID 107428247

IUPACN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine
SMILESCC(C)CC1CCCC(NC(C)c2nnc3n2CCC3)C1
InChIInChI=1S/C17H30N4/c1-12(2)10-14-6-4-7-15(11-14)18-13(3)17-20-19-16-8-5-9-21(16)17/h12-15,18H,4-11H2,1-3H3
InChIKeyWTFVFHXZUBYFJM-UHFFFAOYSA-N
MW290.46 g/mol
LogP3.48
Rot. Bonds5

About N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine (PubChem CID 107428247) has the molecular formula C17H30N4 and a molecular weight of 290.46 g/mol. Its IUPAC name is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine
PubChem CID107428247
Molecular FormulaC17H30N4
Molecular Weight290.46 g/mol
Exact Mass290.25
IUPAC NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine
SMILESCC(C)CC1CCCC(NC(C)c2nnc3n2CCC3)C1
InChIInChI=1S/C17H30N4/c1-12(2)10-14-6-4-7-15(11-14)18-13(3)17-20-19-16-8-5-9-21(16)17/h12-15,18H,4-11H2,1-3H3
InChIKeyWTFVFHXZUBYFJM-UHFFFAOYSA-N
XLogP3.48
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine?
The IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine (CID 107428247) is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine.
What is the SMILES notation for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine?
The canonical SMILES for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine is CC(C)CC1CCCC(NC(C)c2nnc3n2CCC3)C1.
What is the InChIKey of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine?
The InChIKey is WTFVFHXZUBYFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4/c1-12(2)10-14-6-4-7-15(11-14)18-13(3)17-20-19-16-8-5-9-21(16)17/h12-15,18H,4-11H2,1-3H3.
What are the key properties of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine?
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine has a molecular weight of 290.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine is sourced from PubChem (CID 107428247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).