5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole

C13H21N5 — CID 131930055

IUPAC5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
SMILESCCc1c(C)nn(Cc2nc(C(C)C)n[nH]2)c1C
InChIInChI=1S/C13H21N5/c1-6-11-9(4)17-18(10(11)5)7-12-14-13(8(2)3)16-15-12/h8H,6-7H2,1-5H3,(H,14,15,16)
InChIKeyVTESHPHLKFKERD-UHFFFAOYSA-N
MW247.35 g/mol
LogP2.35
Rot. Bonds4

About 5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole

5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole (PubChem CID 131930055) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
PubChem CID131930055
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
SMILESCCc1c(C)nn(Cc2nc(C(C)C)n[nH]2)c1C
InChIInChI=1S/C13H21N5/c1-6-11-9(4)17-18(10(11)5)7-12-14-13(8(2)3)16-15-12/h8H,6-7H2,1-5H3,(H,14,15,16)
InChIKeyVTESHPHLKFKERD-UHFFFAOYSA-N
XLogP2.35
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;5-ethyl-3-propan-2-yl-1H-1,2,4-triazole
CID 153344049
2-ethyl-1-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]benzimidazole
CID 167948616
1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-2-amine
CID 61337752
4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-amine
CID 61238153
5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazole
CID 72908986
[4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine
CID 55072800
2,3-dimethyl-2-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanoic acid
CID 61346742
[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 61238142
5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
CID 61337115
2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
CID 17028193
ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate
CID 167960043
2-amino-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)butan-1-ol
CID 64811343

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole (CID 131930055) is 5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole is CCc1c(C)nn(Cc2nc(C(C)C)n[nH]2)c1C.
What is the InChIKey of 5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is VTESHPHLKFKERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-6-11-9(4)17-18(10(11)5)7-12-14-13(8(2)3)16-15-12/h8H,6-7H2,1-5H3,(H,14,15,16).
What are the key properties of 5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole?
5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 247.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 131930055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).