3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one

C17H21N5O2 — CID 95323720

IUPAC3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCN1CCC[C@@H]1Cn1cncn1
InChIInChI=1S/C17H21N5O2/c23-17-22(15-6-1-2-7-16(15)24-17)10-4-9-20-8-3-5-14(20)11-21-13-18-12-19-21/h1-2,6-7,12-14H,3-5,8-11H2/t14-/m1/s1
InChIKeyZJANNPFVNBHLDI-CQSZACIVSA-N
MW327.39 g/mol
LogP1.74
Rot. Bonds6

About 3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one

3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one (PubChem CID 95323720) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
PubChem CID95323720
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCN1CCC[C@@H]1Cn1cncn1
InChIInChI=1S/C17H21N5O2/c23-17-22(15-6-1-2-7-16(15)24-17)10-4-9-20-8-3-5-14(20)11-21-13-18-12-19-21/h1-2,6-7,12-14H,3-5,8-11H2/t14-/m1/s1
InChIKeyZJANNPFVNBHLDI-CQSZACIVSA-N
XLogP1.74
TPSA69.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 95609452
3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 95569735
1-[3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propyl]pyrrolidin-2-one
CID 56780658
3-[3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 71934041
2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136727620
3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propane-1-sulfonamide
CID 95610028
1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95307748
2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95290139
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 18132322
3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629994
3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 18170258
2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 95321635

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one (CID 95323720) is 3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCN1CCC[C@@H]1Cn1cncn1.
What is the InChIKey of 3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one?
The InChIKey is ZJANNPFVNBHLDI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N5O2/c23-17-22(15-6-1-2-7-16(15)24-17)10-4-9-20-8-3-5-14(20)11-21-13-18-12-19-21/h1-2,6-7,12-14H,3-5,8-11H2/t14-/m1/s1.
What are the key properties of 3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one?
3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one has a molecular weight of 327.39 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 95323720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).