3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole

C20H26N6O — CID 99931870

IUPAC3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc([C@@H]2CCCN2Cc2ccc(OCCCn3ccnc3)cc2)n[nH]1
InChIInChI=1S/C20H26N6O/c1-16-22-20(24-23-16)19-4-2-11-26(19)14-17-5-7-18(8-6-17)27-13-3-10-25-12-9-21-15-25/h5-9,12,15,19H,2-4,10-11,13-14H2,1H3,(H,22,23,24)/t19-/m0/s1
InChIKeyOZVVLUVHZMWAOH-IBGZPJMESA-N
MW366.47 g/mol
LogP3.12
Rot. Bonds8

About 3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole

3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (PubChem CID 99931870) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
PubChem CID99931870
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc([C@@H]2CCCN2Cc2ccc(OCCCn3ccnc3)cc2)n[nH]1
InChIInChI=1S/C20H26N6O/c1-16-22-20(24-23-16)19-4-2-11-26(19)14-17-5-7-18(8-6-17)27-13-3-10-25-12-9-21-15-25/h5-9,12,15,19H,2-4,10-11,13-14H2,1H3,(H,22,23,24)/t19-/m0/s1
InChIKeyOZVVLUVHZMWAOH-IBGZPJMESA-N
XLogP3.12
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (CID 99931870) is 3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is Cc1nc([C@@H]2CCCN2Cc2ccc(OCCCn3ccnc3)cc2)n[nH]1.
What is the InChIKey of 3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is OZVVLUVHZMWAOH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26N6O/c1-16-22-20(24-23-16)19-4-2-11-26(19)14-17-5-7-18(8-6-17)27-13-3-10-25-12-9-21-15-25/h5-9,12,15,19H,2-4,10-11,13-14H2,1H3,(H,22,23,24)/t19-/m0/s1.
What are the key properties of 3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 366.47 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 99931870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).