(1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine

C17H22N4O2 — CID 130336942

IUPAC(1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine
SMILESCOc1ccc(Cn2cnnc2[C@H]2C[C@@H](N)[C@H]3C[C@H]32)c(OC)c1
InChIInChI=1S/C17H22N4O2/c1-22-11-4-3-10(16(5-11)23-2)8-21-9-19-20-17(21)14-7-15(18)13-6-12(13)14/h3-5,9,12-15H,6-8,18H2,1-2H3/t12-,13+,14+,15-/m1/s1
InChIKeyWQEGULNZDWPVSM-CBBWQLFWSA-N
MW314.39 g/mol
LogP1.79
Rot. Bonds5

About (1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine

(1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine (PubChem CID 130336942) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine.

Molecular Properties

Compound Name(1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine
PubChem CID130336942
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine
SMILESCOc1ccc(Cn2cnnc2[C@H]2C[C@@H](N)[C@H]3C[C@H]32)c(OC)c1
InChIInChI=1S/C17H22N4O2/c1-22-11-4-3-10(16(5-11)23-2)8-21-9-19-20-17(21)14-7-15(18)13-6-12(13)14/h3-5,9,12-15H,6-8,18H2,1-2H3/t12-,13+,14+,15-/m1/s1
InChIKeyWQEGULNZDWPVSM-CBBWQLFWSA-N
XLogP1.79
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine with MolForge

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Related Compounds

7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 158626389
1-[(2,4-dimethoxyphenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine
CID 63362626
(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770144
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpiperidin-4-amine
CID 81457163
1-[(2,4-dimethoxyphenyl)methyl]benzimidazol-5-amine
CID 63362760
(4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-3,4-dihydropyridin-2-one
CID 102049603
trans-(1S,2R)-2-(2,4-dimethoxyphenyl)cyclopropan-1-amine
CID 39238725
1-[3-[(2,4-dimethoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine
CID 66149526
5-amino-1-[(2,4-dimethoxyphenyl)methyl]pyridin-2-one
CID 82484405
1-[(2,4-dimethoxyphenyl)methyl]pyrrole
CID 63363175
1,2-bis[2-(2,4-dimethoxyphenyl)ethyl]pyrazolidin-4-amine
CID 20519799
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine?
The IUPAC name of (1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine (CID 130336942) is (1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine.
What is the SMILES notation for (1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine?
The canonical SMILES for (1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine is COc1ccc(Cn2cnnc2[C@H]2C[C@@H](N)[C@H]3C[C@H]32)c(OC)c1.
What is the InChIKey of (1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine?
The InChIKey is WQEGULNZDWPVSM-CBBWQLFWSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-22-11-4-3-10(16(5-11)23-2)8-21-9-19-20-17(21)14-7-15(18)13-6-12(13)14/h3-5,9,12-15H,6-8,18H2,1-2H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of (1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine?
(1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine has a molecular weight of 314.39 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-4-[4-[(2,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]bicyclo[3.1.0]hexan-2-amine is sourced from PubChem (CID 130336942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).