(2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one

C22H19ClN4O3 — CID 92670064

IUPAC(2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one
SMILESC[C@H](Oc1ccccc1)C(=O)n1nc(-c2ccco2)nc1NCc1ccccc1Cl
InChIInChI=1S/C22H19ClN4O3/c1-15(30-17-9-3-2-4-10-17)21(28)27-22(24-14-16-8-5-6-11-18(16)23)25-20(26-27)19-12-7-13-29-19/h2-13,15H,14H2,1H3,(H,24,25,26)/t15-/m0/s1
InChIKeyDCWLPPMGPZLNAK-HNNXBMFYSA-N
MW422.87 g/mol
LogP4.91
Rot. Bonds7

About (2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one

(2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one (PubChem CID 92670064) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is (2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one
PubChem CID92670064
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name(2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one
SMILESC[C@H](Oc1ccccc1)C(=O)n1nc(-c2ccco2)nc1NCc1ccccc1Cl
InChIInChI=1S/C22H19ClN4O3/c1-15(30-17-9-3-2-4-10-17)21(28)27-22(24-14-16-8-5-6-11-18(16)23)25-20(26-27)19-12-7-13-29-19/h2-13,15H,14H2,1H3,(H,24,25,26)/t15-/m0/s1
InChIKeyDCWLPPMGPZLNAK-HNNXBMFYSA-N
XLogP4.91
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
CID 3903946
[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 5160271
1-[3-(furan-2-yl)-5-[(4-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
CID 23612773
1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one
CID 3458743
1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
CID 23612661
[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 46263880
(2-chlorophenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 4637248
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 3881209
1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 972144
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211
1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
CID 4988028
1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone
CID 46263894

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one?
The IUPAC name of (2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one (CID 92670064) is (2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for (2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one?
The canonical SMILES for (2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one is C[C@H](Oc1ccccc1)C(=O)n1nc(-c2ccco2)nc1NCc1ccccc1Cl.
What is the InChIKey of (2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one?
The InChIKey is DCWLPPMGPZLNAK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-15(30-17-9-3-2-4-10-17)21(28)27-22(24-14-16-8-5-6-11-18(16)23)25-20(26-27)19-12-7-13-29-19/h2-13,15H,14H2,1H3,(H,24,25,26)/t15-/m0/s1.
What are the key properties of (2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one?
(2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one has a molecular weight of 422.87 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 92670064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).