(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine

C16H22N4O — CID 51886353

IUPAC(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine
SMILESCOc1ccc(C)cc1CN[C@@H](C)c1nnc2n1CCC2
InChIInChI=1S/C16H22N4O/c1-11-6-7-14(21-3)13(9-11)10-17-12(2)16-19-18-15-5-4-8-20(15)16/h6-7,9,12,17H,4-5,8,10H2,1-3H3/t12-/m0/s1
InChIKeyUQHJZSMHKHYSLB-LBPRGKRZSA-N
MW286.38 g/mol
LogP2.39
Rot. Bonds5

About (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine

(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine (PubChem CID 51886353) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine
PubChem CID51886353
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine
SMILESCOc1ccc(C)cc1CN[C@@H](C)c1nnc2n1CCC2
InChIInChI=1S/C16H22N4O/c1-11-6-7-14(21-3)13(9-11)10-17-12(2)16-19-18-15-5-4-8-20(15)16/h6-7,9,12,17H,4-5,8,10H2,1-3H3/t12-/m0/s1
InChIKeyUQHJZSMHKHYSLB-LBPRGKRZSA-N
XLogP2.39
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine (CID 51886353) is (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine is COc1ccc(C)cc1CN[C@@H](C)c1nnc2n1CCC2.
What is the InChIKey of (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine?
The InChIKey is UQHJZSMHKHYSLB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11-6-7-14(21-3)13(9-11)10-17-12(2)16-19-18-15-5-4-8-20(15)16/h6-7,9,12,17H,4-5,8,10H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine?
(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine has a molecular weight of 286.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 51886353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).