4-[[1-[(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]methyl]morpholine

C20H27ClN8O2 — CID 6990767

IUPAC4-[[1-[(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]methyl]morpholine
SMILESCC(C)(C)[C@H]([C@H](Oc1ccc(Cl)cc1)n1cncn1)n1nnnc1CN1CCOCC1
InChIInChI=1S/C20H27ClN8O2/c1-20(2,3)18(29-17(24-25-26-29)12-27-8-10-30-11-9-27)19(28-14-22-13-23-28)31-16-6-4-15(21)5-7-16/h4-7,13-14,18-19H,8-12H2,1-3H3/t18-,19-/m0/s1
InChIKeyFYAPIKTUADCOBP-OALUTQOASA-N
MW446.94 g/mol
LogP2.62
Rot. Bonds7

About 4-[[1-[(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]methyl]morpholine

4-[[1-[(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]methyl]morpholine (PubChem CID 6990767) has the molecular formula C20H27ClN8O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 4-[[1-[(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[1-[(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]methyl]morpholine
PubChem CID6990767
Molecular FormulaC20H27ClN8O2
Molecular Weight446.94 g/mol
Exact Mass446.19
IUPAC Name4-[[1-[(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]methyl]morpholine
SMILESCC(C)(C)[C@H]([C@H](Oc1ccc(Cl)cc1)n1cncn1)n1nnnc1CN1CCOCC1
InChIInChI=1S/C20H27ClN8O2/c1-20(2,3)18(29-17(24-25-26-29)12-27-8-10-30-11-9-27)19(28-14-22-13-23-28)31-16-6-4-15(21)5-7-16/h4-7,13-14,18-19H,8-12H2,1-3H3/t18-,19-/m0/s1
InChIKeyFYAPIKTUADCOBP-OALUTQOASA-N
XLogP2.62
TPSA96.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine
CID 6990754
[(2S)-2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]butan-2-yl]-dimethylazanium
CID 7154833
(2R)-2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-N,N-dimethylbutan-2-amine
CID 7154836
N-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline
CID 92905522
1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole
CID 70524751
copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate
CID 139204318
3-(4-chlorophenoxy)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 139595204
N-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide
CID 6990195
1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 22163228
3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol
CID 13116852
N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide
CID 57153786
2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid
CID 20538615

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]methyl]morpholine?
The IUPAC name of 4-[[1-[(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]methyl]morpholine (CID 6990767) is 4-[[1-[(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]methyl]morpholine.
What is the SMILES notation for 4-[[1-[(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]methyl]morpholine?
The canonical SMILES for 4-[[1-[(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]methyl]morpholine is CC(C)(C)[C@H]([C@H](Oc1ccc(Cl)cc1)n1cncn1)n1nnnc1CN1CCOCC1.
What is the InChIKey of 4-[[1-[(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]methyl]morpholine?
The InChIKey is FYAPIKTUADCOBP-OALUTQOASA-N. The full InChI is InChI=1S/C20H27ClN8O2/c1-20(2,3)18(29-17(24-25-26-29)12-27-8-10-30-11-9-27)19(28-14-22-13-23-28)31-16-6-4-15(21)5-7-16/h4-7,13-14,18-19H,8-12H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of 4-[[1-[(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]methyl]morpholine?
4-[[1-[(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]methyl]morpholine has a molecular weight of 446.94 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]methyl]morpholine is sourced from PubChem (CID 6990767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).