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

C10H15N5 — CID 50973517

IUPAC4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazole
SMILESCC(C)(C)c1cc(Cn2cnnc2)[nH]n1
InChIInChI=1S/C10H15N5/c1-10(2,3)9-4-8(13-14-9)5-15-6-11-12-7-15/h4,6-7H,5H2,1-3H3,(H,13,14)
InChIKeyXHQSONHDOUGQNI-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.35
Rot. Bonds2

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

4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazole (PubChem CID 50973517) has the molecular formula C10H15N5 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazole
PubChem CID50973517
Molecular FormulaC10H15N5
Molecular Weight205.26 g/mol
Exact Mass205.13
IUPAC Name4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazole
SMILESCC(C)(C)c1cc(Cn2cnnc2)[nH]n1
InChIInChI=1S/C10H15N5/c1-10(2,3)9-4-8(13-14-9)5-15-6-11-12-7-15/h4,6-7H,5H2,1-3H3,(H,13,14)
InChIKeyXHQSONHDOUGQNI-UHFFFAOYSA-N
XLogP1.35
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazole?
The IUPAC name of 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazole (CID 50973517) is 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazole is CC(C)(C)c1cc(Cn2cnnc2)[nH]n1.
What is the InChIKey of 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazole?
The InChIKey is XHQSONHDOUGQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5/c1-10(2,3)9-4-8(13-14-9)5-15-6-11-12-7-15/h4,6-7H,5H2,1-3H3,(H,13,14).
What are the key properties of 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazole?
4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazole has a molecular weight of 205.26 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 50973517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).