3-tert-butyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole

C11H16N4 — CID 59485423

IUPAC3-tert-butyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole
SMILESCn1cccc1-n1cnnc1C(C)(C)C
InChIInChI=1S/C11H16N4/c1-11(2,3)10-13-12-8-15(10)9-6-5-7-14(9)4/h5-8H,1-4H3
InChIKeyAMFMUQOPVTTYHR-UHFFFAOYSA-N
MW204.28 g/mol
LogP1.90
Rot. Bonds1

About 3-tert-butyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole

3-tert-butyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole (PubChem CID 59485423) has the molecular formula C11H16N4 and a molecular weight of 204.28 g/mol. Its IUPAC name is 3-tert-butyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole
PubChem CID59485423
Molecular FormulaC11H16N4
Molecular Weight204.28 g/mol
Exact Mass204.14
IUPAC Name3-tert-butyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole
SMILESCn1cccc1-n1cnnc1C(C)(C)C
InChIInChI=1S/C11H16N4/c1-11(2,3)10-13-12-8-15(10)9-6-5-7-14(9)4/h5-8H,1-4H3
InChIKeyAMFMUQOPVTTYHR-UHFFFAOYSA-N
XLogP1.90
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-Di(1H-imidazol-1-yl)pyridazine
CID 12698878
N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 56778280
N-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-4-pyrrol-1-ylbutanamide
CID 75391988
1-(2-Cyanoethyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile
CID 2797766
4-(Pyrrol-1-yl)-1,2,4-triazole
CID 12203607
1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carbonitrile
CID 2797249
Pyrrolo[1,2-d]tetrazole
CID 21226033
1,2-Di(pyrrol-1-yl)pyrrole
CID 21909405
1'-Methyl-1,2'-bipyrrole
CID 25158349
4-Dipropylamino-6-azido-2-(1h-1-pyrrolyl)-1,3,5-triazine
CID 129799728
1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole
CID 44472415
1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole
CID 139190196

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole (CID 59485423) is 3-tert-butyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole is Cn1cccc1-n1cnnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole?
The InChIKey is AMFMUQOPVTTYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4/c1-11(2,3)10-13-12-8-15(10)9-6-5-7-14(9)4/h5-8H,1-4H3.
What are the key properties of 3-tert-butyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole?
3-tert-butyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole has a molecular weight of 204.28 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole is sourced from PubChem (CID 59485423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).