1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine

C16H27N5 — CID 62981310

IUPAC1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine
SMILESCC(NC1CCN(C2CC2)C1)c1nnc2n1CCCCC2
InChIInChI=1S/C16H27N5/c1-12(17-13-8-10-20(11-13)14-6-7-14)16-19-18-15-5-3-2-4-9-21(15)16/h12-14,17H,2-11H2,1H3
InChIKeyNLWKQKBUWSLXRZ-UHFFFAOYSA-N
MW289.43 g/mol
LogP1.89
Rot. Bonds4

About 1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine

1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine (PubChem CID 62981310) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine
PubChem CID62981310
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine
SMILESCC(NC1CCN(C2CC2)C1)c1nnc2n1CCCCC2
InChIInChI=1S/C16H27N5/c1-12(17-13-8-10-20(11-13)14-6-7-14)16-19-18-15-5-3-2-4-9-21(15)16/h12-14,17H,2-11H2,1H3
InChIKeyNLWKQKBUWSLXRZ-UHFFFAOYSA-N
XLogP1.89
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexanamine
CID 43746944
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43748131
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]oxolan-3-amine
CID 63335523
1-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1,3-diamine
CID 79458478
2,6-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine
CID 43746932
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentan-2-amine
CID 43746948
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-ethylcyclopentan-1-amine
CID 64502142
N-[(1S)-1-cyclohexylethyl]-1-cyclopropylpyrrolidin-3-amine
CID 81387724
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
2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine
CID 61325147
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hexan-3-amine
CID 103920945
1-cyclopropyl-N-[(1R)-1-phenylethyl]pyrrolidin-3-amine
CID 81350444

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine?
The IUPAC name of 1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine (CID 62981310) is 1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine?
The canonical SMILES for 1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine is CC(NC1CCN(C2CC2)C1)c1nnc2n1CCCCC2.
What is the InChIKey of 1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine?
The InChIKey is NLWKQKBUWSLXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-12(17-13-8-10-20(11-13)14-6-7-14)16-19-18-15-5-3-2-4-9-21(15)16/h12-14,17H,2-11H2,1H3.
What are the key properties of 1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine?
1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine has a molecular weight of 289.43 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 62981310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).