1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol

C13H20N4O — CID 79097685

IUPAC1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
SMILESCc1nnc(Cn2ccc(C(O)C(C)C)c2)n1C
InChIInChI=1S/C13H20N4O/c1-9(2)13(18)11-5-6-17(7-11)8-12-15-14-10(3)16(12)4/h5-7,9,13,18H,8H2,1-4H3
InChIKeyLJPMSSLNXQAKOE-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.66
Rot. Bonds4

About 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol

1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol (PubChem CID 79097685) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
PubChem CID79097685
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
SMILESCc1nnc(Cn2ccc(C(O)C(C)C)c2)n1C
InChIInChI=1S/C13H20N4O/c1-9(2)13(18)11-5-6-17(7-11)8-12-15-14-10(3)16(12)4/h5-7,9,13,18H,8H2,1-4H3
InChIKeyLJPMSSLNXQAKOE-UHFFFAOYSA-N
XLogP1.66
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
The IUPAC name of 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol (CID 79097685) is 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
The canonical SMILES for 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol is Cc1nnc(Cn2ccc(C(O)C(C)C)c2)n1C.
What is the InChIKey of 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
The InChIKey is LJPMSSLNXQAKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-9(2)13(18)11-5-6-17(7-11)8-12-15-14-10(3)16(12)4/h5-7,9,13,18H,8H2,1-4H3.
What are the key properties of 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol has a molecular weight of 248.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 79097685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).