3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]propanamide

C10H15ClFN5O — CID 70767089

IUPAC3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]propanamide
SMILESO=C(CCc1nc(Cl)n[nH]1)NC[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C10H15ClFN5O/c11-10-15-8(16-17-10)1-2-9(18)14-5-7-3-6(12)4-13-7/h6-7,13H,1-5H2,(H,14,18)(H,15,16,17)/t6-,7-/m0/s1
InChIKeyMUKFYXYWJYUONH-BQBZGAKWSA-N
MW275.71 g/mol
LogP0.21
Rot. Bonds5

About 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]propanamide

3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]propanamide (PubChem CID 70767089) has the molecular formula C10H15ClFN5O and a molecular weight of 275.71 g/mol. Its IUPAC name is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]propanamide
PubChem CID70767089
Molecular FormulaC10H15ClFN5O
Molecular Weight275.71 g/mol
Exact Mass275.09
IUPAC Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]propanamide
SMILESO=C(CCc1nc(Cl)n[nH]1)NC[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C10H15ClFN5O/c11-10-15-8(16-17-10)1-2-9(18)14-5-7-3-6(12)4-13-7/h6-7,13H,1-5H2,(H,14,18)(H,15,16,17)/t6-,7-/m0/s1
InChIKeyMUKFYXYWJYUONH-BQBZGAKWSA-N
XLogP0.21
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]propanamide?
The IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]propanamide (CID 70767089) is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]propanamide.
What is the SMILES notation for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]propanamide?
The canonical SMILES for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]propanamide is O=C(CCc1nc(Cl)n[nH]1)NC[C@@H]1C[C@H](F)CN1.
What is the InChIKey of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]propanamide?
The InChIKey is MUKFYXYWJYUONH-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H15ClFN5O/c11-10-15-8(16-17-10)1-2-9(18)14-5-7-3-6(12)4-13-7/h6-7,13H,1-5H2,(H,14,18)(H,15,16,17)/t6-,7-/m0/s1.
What are the key properties of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]propanamide?
3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]propanamide has a molecular weight of 275.71 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]propanamide is sourced from PubChem (CID 70767089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).