1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole

C18H20N4O — CID 136720969

IUPAC1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole
SMILESCc1ccc(Cn2nc([C@H]3CCOC3)nc2-c2ccc[nH]2)cc1
InChIInChI=1S/C18H20N4O/c1-13-4-6-14(7-5-13)11-22-18(16-3-2-9-19-16)20-17(21-22)15-8-10-23-12-15/h2-7,9,15,19H,8,10-12H2,1H3/t15-/m0/s1
InChIKeyPTKSVCWMTGMMNI-HNNXBMFYSA-N
MW308.39 g/mol
LogP3.13
Rot. Bonds4

About 1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole

1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole (PubChem CID 136720969) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole
PubChem CID136720969
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole
SMILESCc1ccc(Cn2nc([C@H]3CCOC3)nc2-c2ccc[nH]2)cc1
InChIInChI=1S/C18H20N4O/c1-13-4-6-14(7-5-13)11-22-18(16-3-2-9-19-16)20-17(21-22)15-8-10-23-12-15/h2-7,9,15,19H,8,10-12H2,1H3/t15-/m0/s1
InChIKeyPTKSVCWMTGMMNI-HNNXBMFYSA-N
XLogP3.13
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
CID 72906414
2-[5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid
CID 74243117
6-(4-methylphenyl)-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136839778
5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole
CID 72925396
5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile
CID 74244163
1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 72850675
2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine
CID 74236088
5-(4-ethylphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97443285
5-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-triazole
CID 74250871
4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one
CID 97437342
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole;ethane
CID 144748277
1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole
CID 131890279

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole (CID 136720969) is 1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole is Cc1ccc(Cn2nc([C@H]3CCOC3)nc2-c2ccc[nH]2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole?
The InChIKey is PTKSVCWMTGMMNI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-13-4-6-14(7-5-13)11-22-18(16-3-2-9-19-16)20-17(21-22)15-8-10-23-12-15/h2-7,9,15,19H,8,10-12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole?
1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole has a molecular weight of 308.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole is sourced from PubChem (CID 136720969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).