(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

C21H31ClN8O — CID 7154836

IUPAC(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
SMILESCC[C@](C)(c1nnnn1[C@H]([C@H](Oc1ccc(Cl)cc1)n1cncn1)C(C)(C)C)N(C)C
InChIInChI=1S/C21H31ClN8O/c1-8-21(5,28(6)7)19-25-26-27-30(19)17(20(2,3)4)18(29-14-23-13-24-29)31-16-11-9-15(22)10-12-16/h9-14,17-18H,8H2,1-7H3/t17-,18+,21-/m1/s1
InChIKeyVFTQONPYVZINMK-LVCYWYKZSA-N
MW446.99 g/mol
LogP3.97
Rot. Bonds8

About (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

(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 (PubChem CID 7154836) has the molecular formula C21H31ClN8O and a molecular weight of 446.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7154836
Molecular FormulaC21H31ClN8O
Molecular Weight446.99 g/mol
Exact Mass446.23
IUPAC Name(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
SMILESCC[C@](C)(c1nnnn1[C@H]([C@H](Oc1ccc(Cl)cc1)n1cncn1)C(C)(C)C)N(C)C
InChIInChI=1S/C21H31ClN8O/c1-8-21(5,28(6)7)19-25-26-27-30(19)17(20(2,3)4)18(29-14-23-13-24-29)31-16-11-9-15(22)10-12-16/h9-14,17-18H,8H2,1-7H3/t17-,18+,21-/m1/s1
InChIKeyVFTQONPYVZINMK-LVCYWYKZSA-N
XLogP3.97
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.99
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

[(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
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
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
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
2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 70595886
4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one
CID 70506956
2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid
CID 20538615
1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13071959
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
CID 13200580

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@](C)(c1nnnn1[C@H]([C@H](Oc1ccc(Cl)cc1)n1cncn1)C(C)(C)C)N(C)C.
What is the InChIKey of (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?
The InChIKey is VFTQONPYVZINMK-LVCYWYKZSA-N. The full InChI is InChI=1S/C21H31ClN8O/c1-8-21(5,28(6)7)19-25-26-27-30(19)17(20(2,3)4)18(29-14-23-13-24-29)31-16-11-9-15(22)10-12-16/h9-14,17-18H,8H2,1-7H3/t17-,18+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.99 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7154836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).