2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide

C19H17ClFN5O2 — CID 15567881

IUPAC2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCc1nnc(CNC(=O)CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1F
InChIInChI=1S/C19H17ClFN5O2/c1-11-24-25-17(10-23-18(27)9-22)26(11)16-7-6-12(20)8-14(16)19(28)13-4-2-3-5-15(13)21/h2-8H,9-10,22H2,1H3,(H,23,27)
InChIKeyHQNLAOVSUQZQFV-UHFFFAOYSA-N
MW401.83 g/mol
LogP2.17
Rot. Bonds6

About 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide

2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 15567881) has the molecular formula C19H17ClFN5O2 and a molecular weight of 401.83 g/mol. Its IUPAC name is 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID15567881
Molecular FormulaC19H17ClFN5O2
Molecular Weight401.83 g/mol
Exact Mass401.11
IUPAC Name2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCc1nnc(CNC(=O)CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1F
InChIInChI=1S/C19H17ClFN5O2/c1-11-24-25-17(10-23-18(27)9-22)26(11)16-7-6-12(20)8-14(16)19(28)13-4-2-3-5-15(13)21/h2-8H,9-10,22H2,1H3,(H,23,27)
InChIKeyHQNLAOVSUQZQFV-UHFFFAOYSA-N
XLogP2.17
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 52.17
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-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide?
The IUPAC name of 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide (CID 15567881) is 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide.
What is the SMILES notation for 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide?
The canonical SMILES for 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide is Cc1nnc(CNC(=O)CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1F.
What is the InChIKey of 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide?
The InChIKey is HQNLAOVSUQZQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O2/c1-11-24-25-17(10-23-18(27)9-22)26(11)16-7-6-12(20)8-14(16)19(28)13-4-2-3-5-15(13)21/h2-8H,9-10,22H2,1H3,(H,23,27).
What are the key properties of 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide?
2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 401.83 g/mol, XLogP of 2.17, 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-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 15567881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).