1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine

C13H22N4O — CID 62386508

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine
SMILESCC(NCC1CCOCC1)c1nnc2n1CCC2
InChIInChI=1S/C13H22N4O/c1-10(14-9-11-4-7-18-8-5-11)13-16-15-12-3-2-6-17(12)13/h10-11,14H,2-9H2,1H3
InChIKeySNZWFOYHPXPKQZ-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.30
Rot. Bonds4

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine (PubChem CID 62386508) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine
PubChem CID62386508
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine
SMILESCC(NCC1CCOCC1)c1nnc2n1CCC2
InChIInChI=1S/C13H22N4O/c1-10(14-9-11-4-7-18-8-5-11)13-16-15-12-3-2-6-17(12)13/h10-11,14H,2-9H2,1H3
InChIKeySNZWFOYHPXPKQZ-UHFFFAOYSA-N
XLogP1.30
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5S)-1-methyl-5-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine
CID 74234861
2-fluoro-N-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}methyl)oxan-3-amine
CID 126857078
(3S,5S)-5-[1-isopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylpyrrolidin-3-amine
CID 74238346
3-(Tetrahydro-2H-pyran-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62905533
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylbutan-1-amine
CID 43142793
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]oxan-4-amine
CID 43610069
1-(4-methyl-1,2,4-triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43703258
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-methoxy-4-methylpentan-2-amine
CID 43748023
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylpentan-2-amine
CID 43748030
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine
CID 43748043
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(1-methylpiperidin-4-yl)ethanamine
CID 43748048
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(1-ethylpiperidin-4-yl)ethanamine
CID 43748050

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine (CID 62386508) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine is CC(NCC1CCOCC1)c1nnc2n1CCC2.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine?
The InChIKey is SNZWFOYHPXPKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10(14-9-11-4-7-18-8-5-11)13-16-15-12-3-2-6-17(12)13/h10-11,14H,2-9H2,1H3.
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine has a molecular weight of 250.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine is sourced from PubChem (CID 62386508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).