2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole

C16H19N5O — CID 95289224

IUPAC2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole
SMILESCc1nc(C)n(C[C@H]2CCCN2c2nc3ccccc3o2)n1
InChIInChI=1S/C16H19N5O/c1-11-17-12(2)21(19-11)10-13-6-5-9-20(13)16-18-14-7-3-4-8-15(14)22-16/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-/m1/s1
InChIKeyBLHVHRCBIVDDRC-CYBMUJFWSA-N
MW297.36 g/mol
LogP2.71
Rot. Bonds3

About 2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole

2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole (PubChem CID 95289224) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole
PubChem CID95289224
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole
SMILESCc1nc(C)n(C[C@H]2CCCN2c2nc3ccccc3o2)n1
InChIInChI=1S/C16H19N5O/c1-11-17-12(2)21(19-11)10-13-6-5-9-20(13)16-18-14-7-3-4-8-15(14)22-16/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-/m1/s1
InChIKeyBLHVHRCBIVDDRC-CYBMUJFWSA-N
XLogP2.71
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole
CID 95316634
2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole
CID 95978858
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871
2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole
CID 95343281
3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]propan-1-amine
CID 63759489
2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole
CID 112748225
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate
CID 23397359
N-[[1-(1,3-benzoxazol-2-yl)piperidin-2-yl]methyl]-2-methoxyethanamine
CID 62585619
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide
CID 90619120
N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 99874520
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-ethoxyacetamide
CID 90618857
N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 99874511

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole (CID 95289224) is 2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole is Cc1nc(C)n(C[C@H]2CCCN2c2nc3ccccc3o2)n1.
What is the InChIKey of 2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole?
The InChIKey is BLHVHRCBIVDDRC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N5O/c1-11-17-12(2)21(19-11)10-13-6-5-9-20(13)16-18-14-7-3-4-8-15(14)22-16/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole?
2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole has a molecular weight of 297.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 95289224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).