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

C13H21N5 — CID 131924771

IUPAC1-tert-butyl-3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazole
SMILESCc1nc(CCCc2cn[nH]c2)n(C(C)(C)C)n1
InChIInChI=1S/C13H21N5/c1-10-16-12(18(17-10)13(2,3)4)7-5-6-11-8-14-15-9-11/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyRFTDCISEWWLSRJ-UHFFFAOYSA-N
MW247.35 g/mol
LogP2.24
Rot. Bonds4

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

1-tert-butyl-3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazole (PubChem CID 131924771) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazole
PubChem CID131924771
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name1-tert-butyl-3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazole
SMILESCc1nc(CCCc2cn[nH]c2)n(C(C)(C)C)n1
InChIInChI=1S/C13H21N5/c1-10-16-12(18(17-10)13(2,3)4)7-5-6-11-8-14-15-9-11/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyRFTDCISEWWLSRJ-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazole?
The IUPAC name of 1-tert-butyl-3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazole (CID 131924771) is 1-tert-butyl-3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazole.
What is the SMILES notation for 1-tert-butyl-3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazole?
The canonical SMILES for 1-tert-butyl-3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazole is Cc1nc(CCCc2cn[nH]c2)n(C(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazole?
The InChIKey is RFTDCISEWWLSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-10-16-12(18(17-10)13(2,3)4)7-5-6-11-8-14-15-9-11/h8-9H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 1-tert-butyl-3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazole?
1-tert-butyl-3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazole has a molecular weight of 247.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazole is sourced from PubChem (CID 131924771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).