2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide

C19H18ClN5O2 — CID 15567880

IUPAC2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCc1nnc(CNC(=O)CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C19H18ClN5O2/c1-12-23-24-17(11-22-18(26)10-21)25(12)16-8-7-14(20)9-15(16)19(27)13-5-3-2-4-6-13/h2-9H,10-11,21H2,1H3,(H,22,26)
InChIKeyUJSWZYUMXWMPKT-UHFFFAOYSA-N
MW383.84 g/mol
LogP2.04
Rot. Bonds6

About 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide

2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 15567880) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID15567880
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Name2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCc1nnc(CNC(=O)CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C19H18ClN5O2/c1-12-23-24-17(11-22-18(26)10-21)25(12)16-8-7-14(20)9-15(16)19(27)13-5-3-2-4-6-13/h2-9H,10-11,21H2,1H3,(H,22,26)
InChIKeyUJSWZYUMXWMPKT-UHFFFAOYSA-N
XLogP2.04
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide?
The IUPAC name of 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide (CID 15567880) is 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide.
What is the SMILES notation for 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide?
The canonical SMILES for 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide is Cc1nnc(CNC(=O)CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide?
The InChIKey is UJSWZYUMXWMPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-12-23-24-17(11-22-18(26)10-21)25(12)16-8-7-14(20)9-15(16)19(27)13-5-3-2-4-6-13/h2-9H,10-11,21H2,1H3,(H,22,26).
What are the key properties of 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide?
2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 383.84 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 15567880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).