5-(3,5-dimethyl-3H-pyrrol-2-yl)-1H-1,2,4-triazole

C8H10N4 — CID 89289009

IUPAC5-(3,5-dimethyl-3H-pyrrol-2-yl)-1H-1,2,4-triazole
SMILESCC1=CC(C)C(c2ncn[nH]2)=N1
InChIInChI=1S/C8H10N4/c1-5-3-6(2)11-7(5)8-9-4-10-12-8/h3-5H,1-2H3,(H,9,10,12)
InChIKeyUNTBEVWUMOATNO-UHFFFAOYSA-N
MW162.20 g/mol
LogP1.15
Rot. Bonds1

About 5-(3,5-dimethyl-3H-pyrrol-2-yl)-1H-1,2,4-triazole

5-(3,5-dimethyl-3H-pyrrol-2-yl)-1H-1,2,4-triazole (PubChem CID 89289009) has the molecular formula C8H10N4 and a molecular weight of 162.20 g/mol. Its IUPAC name is 5-(3,5-dimethyl-3H-pyrrol-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3,5-dimethyl-3H-pyrrol-2-yl)-1H-1,2,4-triazole
PubChem CID89289009
Molecular FormulaC8H10N4
Molecular Weight162.20 g/mol
Exact Mass162.09
IUPAC Name5-(3,5-dimethyl-3H-pyrrol-2-yl)-1H-1,2,4-triazole
SMILESCC1=CC(C)C(c2ncn[nH]2)=N1
InChIInChI=1S/C8H10N4/c1-5-3-6(2)11-7(5)8-9-4-10-12-8/h3-5H,1-2H3,(H,9,10,12)
InChIKeyUNTBEVWUMOATNO-UHFFFAOYSA-N
XLogP1.15
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-3H-pyrrol-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-(3,5-dimethyl-3H-pyrrol-2-yl)-1H-1,2,4-triazole (CID 89289009) is 5-(3,5-dimethyl-3H-pyrrol-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3,5-dimethyl-3H-pyrrol-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(3,5-dimethyl-3H-pyrrol-2-yl)-1H-1,2,4-triazole is CC1=CC(C)C(c2ncn[nH]2)=N1.
What is the InChIKey of 5-(3,5-dimethyl-3H-pyrrol-2-yl)-1H-1,2,4-triazole?
The InChIKey is UNTBEVWUMOATNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4/c1-5-3-6(2)11-7(5)8-9-4-10-12-8/h3-5H,1-2H3,(H,9,10,12).
What are the key properties of 5-(3,5-dimethyl-3H-pyrrol-2-yl)-1H-1,2,4-triazole?
5-(3,5-dimethyl-3H-pyrrol-2-yl)-1H-1,2,4-triazole has a molecular weight of 162.20 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-3H-pyrrol-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 89289009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).