3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]propanamide

C18H31N5O2 — CID 72887784

IUPAC3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]propanamide
SMILESCC(C)[C@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)CCc1nncn1C
InChIInChI=1S/C18H31N5O2/c1-13(2)15-10-23(14-6-8-25-9-7-14)11-16(15)20-18(24)5-4-17-21-19-12-22(17)3/h12-16H,4-11H2,1-3H3,(H,20,24)/t15-,16+/m1/s1
InChIKeyQZARESRRZGOQRF-CVEARBPZSA-N
MW349.48 g/mol
LogP1.00
Rot. Bonds6

About 3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]propanamide

3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]propanamide (PubChem CID 72887784) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]propanamide
PubChem CID72887784
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]propanamide
SMILESCC(C)[C@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)CCc1nncn1C
InChIInChI=1S/C18H31N5O2/c1-13(2)15-10-23(14-6-8-25-9-7-14)11-16(15)20-18(24)5-4-17-21-19-12-22(17)3/h12-16H,4-11H2,1-3H3,(H,20,24)/t15-,16+/m1/s1
InChIKeyQZARESRRZGOQRF-CVEARBPZSA-N
XLogP1.00
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]propanamide?
The IUPAC name of 3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]propanamide (CID 72887784) is 3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]propanamide?
The canonical SMILES for 3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]propanamide is CC(C)[C@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)CCc1nncn1C.
What is the InChIKey of 3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]propanamide?
The InChIKey is QZARESRRZGOQRF-CVEARBPZSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-13(2)15-10-23(14-6-8-25-9-7-14)11-16(15)20-18(24)5-4-17-21-19-12-22(17)3/h12-16H,4-11H2,1-3H3,(H,20,24)/t15-,16+/m1/s1.
What are the key properties of 3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]propanamide?
3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]propanamide has a molecular weight of 349.48 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 72887784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).