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

C17H21N5 — CID 171906449

IUPAC5-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-1H-1,2,4-triazole
SMILESCc1nn(C)cc1Cc1nc(CCCc2ccccc2)n[nH]1
InChIInChI=1S/C17H21N5/c1-13-15(12-22(2)21-13)11-17-18-16(19-20-17)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,18,19,20)
InChIKeyCRLNCINARDITHO-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.61
Rot. Bonds6

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

5-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-1H-1,2,4-triazole (PubChem CID 171906449) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 5-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-1H-1,2,4-triazole
PubChem CID171906449
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name5-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-1H-1,2,4-triazole
SMILESCc1nn(C)cc1Cc1nc(CCCc2ccccc2)n[nH]1
InChIInChI=1S/C17H21N5/c1-13-15(12-22(2)21-13)11-17-18-16(19-20-17)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,18,19,20)
InChIKeyCRLNCINARDITHO-UHFFFAOYSA-N
XLogP2.61
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 62536890
3-(2-phenylethyl)-5-propyl-1H-1,2,4-triazole
CID 61337716
5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
CID 50958608
[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methanol
CID 79601055
1,3-dimethyl-4-[2-(2-methylphenyl)ethyl]pyrazole;ethane
CID 91413155
6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 50955589
N'-[(1,3-dimethylpyrazol-4-yl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120913021
3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
CID 82480480
3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 62951893
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 19288393
2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 82568218
4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline
CID 82568274

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-1H-1,2,4-triazole?
The IUPAC name of 5-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-1H-1,2,4-triazole (CID 171906449) is 5-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-1H-1,2,4-triazole is Cc1nn(C)cc1Cc1nc(CCCc2ccccc2)n[nH]1.
What is the InChIKey of 5-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-1H-1,2,4-triazole?
The InChIKey is CRLNCINARDITHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-13-15(12-22(2)21-13)11-17-18-16(19-20-17)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,18,19,20).
What are the key properties of 5-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-1H-1,2,4-triazole?
5-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-1H-1,2,4-triazole has a molecular weight of 295.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-1H-1,2,4-triazole is sourced from PubChem (CID 171906449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).