trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine

C19H20N4O — CID 164612273

IUPACtrans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESCOc1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)cc1
InChIInChI=1S/C19H20N4O/c1-24-17-9-7-16(8-10-17)23-13-15(21-22-23)12-20-19-11-18(19)14-5-3-2-4-6-14/h2-10,13,18-20H,11-12H2,1H3/t18-,19+/m0/s1
InChIKeyZKCNVLMPNWKJDG-RBUKOAKNSA-N
MW320.40 g/mol
LogP2.92
Rot. Bonds6

About trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine

trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine (PubChem CID 164612273) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
PubChem CID164612273
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Nametrans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESCOc1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)cc1
InChIInChI=1S/C19H20N4O/c1-24-17-9-7-16(8-10-17)23-13-15(21-22-23)12-20-19-11-18(19)14-5-3-2-4-6-14/h2-10,13,18-20H,11-12H2,1H3/t18-,19+/m0/s1
InChIKeyZKCNVLMPNWKJDG-RBUKOAKNSA-N
XLogP2.92
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine (CID 164612273) is trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine is COc1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)cc1.
What is the InChIKey of trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is ZKCNVLMPNWKJDG-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H20N4O/c1-24-17-9-7-16(8-10-17)23-13-15(21-22-23)12-20-19-11-18(19)14-5-3-2-4-6-14/h2-10,13,18-20H,11-12H2,1H3/t18-,19+/m0/s1.
What are the key properties of trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine?
trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine has a molecular weight of 320.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 164612273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).