[(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

C21H32ClN8O+ — CID 7154833

IUPAC[(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
SMILESCC[C@@](C)(c1nnnn1[C@H]([C@H](Oc1ccc(Cl)cc1)n1cncn1)C(C)(C)C)[NH+](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/p+1/t17-,18+,21+/m1/s1
InChIKeyVFTQONPYVZINMK-LQWHRVPQSA-O
MW448.00 g/mol
LogP2.55
Rot. Bonds8

About [(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

[(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 (PubChem CID 7154833) has the molecular formula C21H32ClN8O+ and a molecular weight of 448.00 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID7154833
Molecular FormulaC21H32ClN8O+
Molecular Weight448.00 g/mol
Exact Mass447.24
IUPAC Name[(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
SMILESCC[C@@](C)(c1nnnn1[C@H]([C@H](Oc1ccc(Cl)cc1)n1cncn1)C(C)(C)C)[NH+](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/p+1/t17-,18+,21+/m1/s1
InChIKeyVFTQONPYVZINMK-LQWHRVPQSA-O
XLogP2.55
TPSA87.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.00
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one
CID 70506956
3-(4-chlorophenoxy)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 139595204
1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13071959
2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 70595886
2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid
CID 20538615
1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12765987

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@](C)(c1nnnn1[C@H]([C@H](Oc1ccc(Cl)cc1)n1cncn1)C(C)(C)C)[NH+](C)C.
What is the InChIKey of [(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?
The InChIKey is VFTQONPYVZINMK-LQWHRVPQSA-O. 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/p+1/t17-,18+,21+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 448.00 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 7154833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).