5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid

C14H18N4O2 — CID 125446907

IUPAC5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid
SMILESC[C@@H](c1ccc(-c2nc(C(=O)O)nn2C)cc1)N(C)C
InChIInChI=1S/C14H18N4O2/c1-9(17(2)3)10-5-7-11(8-6-10)13-15-12(14(19)20)16-18(13)4/h5-9H,1-4H3,(H,19,20)/t9-/m0/s1
InChIKeyLOQRKECDDZZGHZ-VIFPVBQESA-N
MW274.32 g/mol
LogP1.80
Rot. Bonds4

About 5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid

5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 125446907) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID125446907
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid
SMILESC[C@@H](c1ccc(-c2nc(C(=O)O)nn2C)cc1)N(C)C
InChIInChI=1S/C14H18N4O2/c1-9(17(2)3)10-5-7-11(8-6-10)13-15-12(14(19)20)16-18(13)4/h5-9H,1-4H3,(H,19,20)/t9-/m0/s1
InChIKeyLOQRKECDDZZGHZ-VIFPVBQESA-N
XLogP1.80
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid (CID 125446907) is 5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid is C[C@@H](c1ccc(-c2nc(C(=O)O)nn2C)cc1)N(C)C.
What is the InChIKey of 5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is LOQRKECDDZZGHZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9(17(2)3)10-5-7-11(8-6-10)13-15-12(14(19)20)16-18(13)4/h5-9H,1-4H3,(H,19,20)/t9-/m0/s1.
What are the key properties of 5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 125446907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).