N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide

C12H21N5O — CID 99951540

IUPACN-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide
SMILESCc1nc([C@H](C)NC(=O)CCN2CCCC2)n[nH]1
InChIInChI=1S/C12H21N5O/c1-9(12-14-10(2)15-16-12)13-11(18)5-8-17-6-3-4-7-17/h9H,3-8H2,1-2H3,(H,13,18)(H,14,15,16)/t9-/m0/s1
InChIKeyFJQAAVDRTLJLNR-VIFPVBQESA-N
MW251.33 g/mol
LogP0.78
Rot. Bonds5

About N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide

N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 99951540) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide
PubChem CID99951540
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC NameN-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide
SMILESCc1nc([C@H](C)NC(=O)CCN2CCCC2)n[nH]1
InChIInChI=1S/C12H21N5O/c1-9(12-14-10(2)15-16-12)13-11(18)5-8-17-6-3-4-7-17/h9H,3-8H2,1-2H3,(H,13,18)(H,14,15,16)/t9-/m0/s1
InChIKeyFJQAAVDRTLJLNR-VIFPVBQESA-N
XLogP0.78
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide (CID 99951540) is N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide is Cc1nc([C@H](C)NC(=O)CCN2CCCC2)n[nH]1.
What is the InChIKey of N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide?
The InChIKey is FJQAAVDRTLJLNR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N5O/c1-9(12-14-10(2)15-16-12)13-11(18)5-8-17-6-3-4-7-17/h9H,3-8H2,1-2H3,(H,13,18)(H,14,15,16)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide?
N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 251.33 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 99951540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).