(4S)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide

C12H21N5O2 — CID 136703699

IUPAC(4S)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide
SMILESC[C@@H](CCC(=O)NCc1n[nH]c(=O)[nH]1)N1CCCC1
InChIInChI=1S/C12H21N5O2/c1-9(17-6-2-3-7-17)4-5-11(18)13-8-10-14-12(19)16-15-10/h9H,2-8H2,1H3,(H,13,18)(H2,14,15,16,19)/t9-/m0/s1
InChIKeyAOBMTMWXTZVPGE-VIFPVBQESA-N
MW267.33 g/mol
LogP-0.02
Rot. Bonds6

About (4S)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide

(4S)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide (PubChem CID 136703699) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (4S)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide.

Molecular Properties

Compound Name(4S)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide
PubChem CID136703699
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name(4S)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide
SMILESC[C@@H](CCC(=O)NCc1n[nH]c(=O)[nH]1)N1CCCC1
InChIInChI=1S/C12H21N5O2/c1-9(17-6-2-3-7-17)4-5-11(18)13-8-10-14-12(19)16-15-10/h9H,2-8H2,1H3,(H,13,18)(H2,14,15,16,19)/t9-/m0/s1
InChIKeyAOBMTMWXTZVPGE-VIFPVBQESA-N
XLogP-0.02
TPSA93.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide?
The IUPAC name of (4S)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide (CID 136703699) is (4S)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide.
What is the SMILES notation for (4S)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide?
The canonical SMILES for (4S)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide is C[C@@H](CCC(=O)NCc1n[nH]c(=O)[nH]1)N1CCCC1.
What is the InChIKey of (4S)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide?
The InChIKey is AOBMTMWXTZVPGE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N5O2/c1-9(17-6-2-3-7-17)4-5-11(18)13-8-10-14-12(19)16-15-10/h9H,2-8H2,1H3,(H,13,18)(H2,14,15,16,19)/t9-/m0/s1.
What are the key properties of (4S)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide?
(4S)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide has a molecular weight of 267.33 g/mol, XLogP of -0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide is sourced from PubChem (CID 136703699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).