3-[(2-methylphenyl)methyl]-1-(oxan-2-ylmethyl)-5-(2-propyl-1H-pyrrol-3-yl)-1,2,4-triazole

C23H30N4O — CID 166388211

IUPAC3-[(2-methylphenyl)methyl]-1-(oxan-2-ylmethyl)-5-(2-propyl-1H-pyrrol-3-yl)-1,2,4-triazole
SMILESCCCc1[nH]ccc1-c1nc(Cc2ccccc2C)nn1CC1CCCCO1
InChIInChI=1S/C23H30N4O/c1-3-8-21-20(12-13-24-21)23-25-22(15-18-10-5-4-9-17(18)2)26-27(23)16-19-11-6-7-14-28-19/h4-5,9-10,12-13,19,24H,3,6-8,11,14-16H2,1-2H3
InChIKeyLMFNRVUDNOVBAL-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.69
Rot. Bonds7

About 3-[(2-methylphenyl)methyl]-1-(oxan-2-ylmethyl)-5-(2-propyl-1H-pyrrol-3-yl)-1,2,4-triazole

3-[(2-methylphenyl)methyl]-1-(oxan-2-ylmethyl)-5-(2-propyl-1H-pyrrol-3-yl)-1,2,4-triazole (PubChem CID 166388211) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-1-(oxan-2-ylmethyl)-5-(2-propyl-1H-pyrrol-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-1-(oxan-2-ylmethyl)-5-(2-propyl-1H-pyrrol-3-yl)-1,2,4-triazole
PubChem CID166388211
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name3-[(2-methylphenyl)methyl]-1-(oxan-2-ylmethyl)-5-(2-propyl-1H-pyrrol-3-yl)-1,2,4-triazole
SMILESCCCc1[nH]ccc1-c1nc(Cc2ccccc2C)nn1CC1CCCCO1
InChIInChI=1S/C23H30N4O/c1-3-8-21-20(12-13-24-21)23-25-22(15-18-10-5-4-9-17(18)2)26-27(23)16-19-11-6-7-14-28-19/h4-5,9-10,12-13,19,24H,3,6-8,11,14-16H2,1-2H3
InChIKeyLMFNRVUDNOVBAL-UHFFFAOYSA-N
XLogP4.69
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl]-1-(oxan-2-ylmethyl)-5-(2-propyl-1H-pyrrol-3-yl)-1,2,4-triazole?
The IUPAC name of 3-[(2-methylphenyl)methyl]-1-(oxan-2-ylmethyl)-5-(2-propyl-1H-pyrrol-3-yl)-1,2,4-triazole (CID 166388211) is 3-[(2-methylphenyl)methyl]-1-(oxan-2-ylmethyl)-5-(2-propyl-1H-pyrrol-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-1-(oxan-2-ylmethyl)-5-(2-propyl-1H-pyrrol-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-1-(oxan-2-ylmethyl)-5-(2-propyl-1H-pyrrol-3-yl)-1,2,4-triazole is CCCc1[nH]ccc1-c1nc(Cc2ccccc2C)nn1CC1CCCCO1.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-1-(oxan-2-ylmethyl)-5-(2-propyl-1H-pyrrol-3-yl)-1,2,4-triazole?
The InChIKey is LMFNRVUDNOVBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-3-8-21-20(12-13-24-21)23-25-22(15-18-10-5-4-9-17(18)2)26-27(23)16-19-11-6-7-14-28-19/h4-5,9-10,12-13,19,24H,3,6-8,11,14-16H2,1-2H3.
What are the key properties of 3-[(2-methylphenyl)methyl]-1-(oxan-2-ylmethyl)-5-(2-propyl-1H-pyrrol-3-yl)-1,2,4-triazole?
3-[(2-methylphenyl)methyl]-1-(oxan-2-ylmethyl)-5-(2-propyl-1H-pyrrol-3-yl)-1,2,4-triazole has a molecular weight of 378.52 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-1-(oxan-2-ylmethyl)-5-(2-propyl-1H-pyrrol-3-yl)-1,2,4-triazole is sourced from PubChem (CID 166388211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).