2-[(4-chlorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid

C13H15ClN4O2 — CID 138004090

IUPAC2-[(4-chlorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid
SMILESCn1cc(CN(CC(=O)O)Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C13H15ClN4O2/c1-17-7-12(15-16-17)8-18(9-13(19)20)6-10-2-4-11(14)5-3-10/h2-5,7H,6,8-9H2,1H3,(H,19,20)
InChIKeyLMJVCSVSYFVVLY-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.56
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid

2-[(4-chlorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid (PubChem CID 138004090) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid
PubChem CID138004090
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name2-[(4-chlorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid
SMILESCn1cc(CN(CC(=O)O)Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C13H15ClN4O2/c1-17-7-12(15-16-17)8-18(9-13(19)20)6-10-2-4-11(14)5-3-10/h2-5,7H,6,8-9H2,1H3,(H,19,20)
InChIKeyLMJVCSVSYFVVLY-UHFFFAOYSA-N
XLogP1.56
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid
CID 107044919
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
2-[carboxymethyl-[(4-hydroxyphenyl)methyl]amino]acetic acid
CID 23422378
3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid
CID 107044834
2-[(4-carbamoylphenyl)methyl-(carboxymethyl)amino]acetic acid
CID 63645116
2-[(4-chlorophenyl)methyl-ethylamino]-N-(1-methylpyrazol-3-yl)acetamide
CID 56786499
3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231249
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991
2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid
CID 107043081

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid (CID 138004090) is 2-[(4-chlorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid is Cn1cc(CN(CC(=O)O)Cc2ccc(Cl)cc2)nn1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid?
The InChIKey is LMJVCSVSYFVVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-17-7-12(15-16-17)8-18(9-13(19)20)6-10-2-4-11(14)5-3-10/h2-5,7H,6,8-9H2,1H3,(H,19,20).
What are the key properties of 2-[(4-chlorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid?
2-[(4-chlorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid has a molecular weight of 294.74 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid is sourced from PubChem (CID 138004090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).