2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid

C16H20N4O2 — CID 125440785

IUPAC2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid
SMILESC[C@@H](c1ccc(-c2ncn(CC(=O)O)n2)cc1)N1CCCC1
InChIInChI=1S/C16H20N4O2/c1-12(19-8-2-3-9-19)13-4-6-14(7-5-13)16-17-11-20(18-16)10-15(21)22/h4-7,11-12H,2-3,8-10H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyFZRCHWFUPIXTBR-LBPRGKRZSA-N
MW300.36 g/mol
LogP2.19
Rot. Bonds5

About 2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid

2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid (PubChem CID 125440785) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid
PubChem CID125440785
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid
SMILESC[C@@H](c1ccc(-c2ncn(CC(=O)O)n2)cc1)N1CCCC1
InChIInChI=1S/C16H20N4O2/c1-12(19-8-2-3-9-19)13-4-6-14(7-5-13)16-17-11-20(18-16)10-15(21)22/h4-7,11-12H,2-3,8-10H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyFZRCHWFUPIXTBR-LBPRGKRZSA-N
XLogP2.19
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine
CID 126453075
6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyridazine-3-carboxylic acid
CID 122559884
5-[4-(1-piperidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid
CID 77093885
5-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-2H-tetrazole
CID 122558610
1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid
CID 122568378
4-[(1S)-1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethyl]morpholine
CID 126434299
2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid
CID 125434955
[5-fluoro-4-[4-[(1S)-1-piperidin-1-ylethyl]phenyl]-2-pyridinyl]methanol
CID 126432860
5-cyclopropyl-1-methyl-3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole
CID 165417972
5-cyano-2-methyl-6-[4-[(1S)-1-piperidin-1-ylethyl]phenyl]pyridine-3-carboxylic acid
CID 99934998
3-[3,5-dimethyl-4-[4-[(1S)-1-piperidin-1-ylethyl]phenyl]pyrazol-1-yl]propanamide
CID 97434887
1-methyl-4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]pyrazole
CID 125436875

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid (CID 125440785) is 2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid is C[C@@H](c1ccc(-c2ncn(CC(=O)O)n2)cc1)N1CCCC1.
What is the InChIKey of 2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is FZRCHWFUPIXTBR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-12(19-8-2-3-9-19)13-4-6-14(7-5-13)16-17-11-20(18-16)10-15(21)22/h4-7,11-12H,2-3,8-10H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of 2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid?
2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 300.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 125440785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).