3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole

C13H21N5 — CID 131950123

IUPAC3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole
SMILESCC(C)CCc1n[nH]c(CCCc2cn[nH]c2)n1
InChIInChI=1S/C13H21N5/c1-10(2)6-7-13-16-12(17-18-13)5-3-4-11-8-14-15-9-11/h8-10H,3-7H2,1-2H3,(H,14,15)(H,16,17,18)
InChIKeyGUIYSDJFZRZWMW-UHFFFAOYSA-N
MW247.35 g/mol
LogP2.29
Rot. Bonds7

About 3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole

3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole (PubChem CID 131950123) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole
PubChem CID131950123
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole
SMILESCC(C)CCc1n[nH]c(CCCc2cn[nH]c2)n1
InChIInChI=1S/C13H21N5/c1-10(2)6-7-13-16-12(17-18-13)5-3-4-11-8-14-15-9-11/h8-10H,3-7H2,1-2H3,(H,14,15)(H,16,17,18)
InChIKeyGUIYSDJFZRZWMW-UHFFFAOYSA-N
XLogP2.29
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-{1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide
CID 131935676
ethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole
CID 170601764
3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 72837120
3-cyclopentyl-5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 72930138
5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 131941058
N-methyl-N-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1H-pyrazol-4-yl)ethanamine
CID 50983160
7-butyl-2-ethyl-3H-pyrazolo[1,5-b][1,2,4]triazole
CID 10559663
2-ethyl-7-propyl-3H-pyrazolo[1,5-b][1,2,4]triazole
CID 10702470
2-methyl-7-propyl-3H-pyrazolo[1,5-b][1,2,4]triazole
CID 10844756
2-butyl-7-ethyl-3H-pyrazolo[1,5-b][1,2,4]triazole
CID 19002209
1-[(1-propyltetrazol-5-yl)methyl]-4-(1H-pyrazol-4-yl)piperidine
CID 53544446
4-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-1H-pyrazol-5-amine
CID 61337776

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole?
The IUPAC name of 3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole (CID 131950123) is 3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole is CC(C)CCc1n[nH]c(CCCc2cn[nH]c2)n1.
What is the InChIKey of 3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole?
The InChIKey is GUIYSDJFZRZWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-10(2)6-7-13-16-12(17-18-13)5-3-4-11-8-14-15-9-11/h8-10H,3-7H2,1-2H3,(H,14,15)(H,16,17,18).
What are the key properties of 3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole?
3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole has a molecular weight of 247.35 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole is sourced from PubChem (CID 131950123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).