2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid

C16H19ClN4O3 — CID 138002762

IUPAC2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid
SMILESCC(C)(C)n1cnc(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H19ClN4O3/c1-16(2,3)21-10-18-14(19-21)15(24)20(9-13(22)23)8-11-4-6-12(17)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,22,23)
InChIKeyTUNYTRVCHAVEDS-UHFFFAOYSA-N
MW350.81 g/mol
LogP2.41
Rot. Bonds5

About 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid

2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid (PubChem CID 138002762) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid
PubChem CID138002762
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid
SMILESCC(C)(C)n1cnc(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H19ClN4O3/c1-16(2,3)21-10-18-14(19-21)15(24)20(9-13(22)23)8-11-4-6-12(17)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,22,23)
InChIKeyTUNYTRVCHAVEDS-UHFFFAOYSA-N
XLogP2.41
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[(4-chlorophenyl)methyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid
CID 119193672
2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid
CID 100635915
2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid
CID 75526363
2-[(4-chlorophenyl)methyl-(3,5-dimethylfuran-2-carbonyl)amino]acetic acid
CID 119193590
2-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]acetic acid
CID 119193487
2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid
CID 120517336
2-[(1-acetyl-2,3-dihydroindole-5-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid
CID 119193599
2-[(4-chlorophenyl)methyl-(2,2-dimethylcyclopropanecarbonyl)amino]acetic acid
CID 120517344
N,N-bis[(4-chlorophenyl)methyl]acetamide
CID 22660922
2-[2-acetamidopropanoyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 119193678
4-tert-butyl-N-[(4-chlorophenyl)methyl]-N-methylbenzamide
CID 99955818

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid (CID 138002762) is 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid is CC(C)(C)n1cnc(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid?
The InChIKey is TUNYTRVCHAVEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-16(2,3)21-10-18-14(19-21)15(24)20(9-13(22)23)8-11-4-6-12(17)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,22,23).
What are the key properties of 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid?
2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid has a molecular weight of 350.81 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 138002762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).