N-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide

C19H18ClN5O2 — CID 2986226

IUPACN-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c1
InChIInChI=1S/C19H18ClN5O2/c1-2-4-18(26)23-13-5-3-6-14(9-13)24-19(27)16-10-15(7-8-17(16)20)25-11-21-22-12-25/h3,5-12H,2,4H2,1H3,(H,23,26)(H,24,27)
InChIKeyKHSIPERGKRMNRT-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.91
Rot. Bonds6

About N-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide

N-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide (PubChem CID 2986226) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is N-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
PubChem CID2986226
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC NameN-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c1
InChIInChI=1S/C19H18ClN5O2/c1-2-4-18(26)23-13-5-3-6-14(9-13)24-19(27)16-10-15(7-8-17(16)20)25-11-21-22-12-25/h3,5-12H,2,4H2,1H3,(H,23,26)(H,24,27)
InChIKeyKHSIPERGKRMNRT-UHFFFAOYSA-N
XLogP3.91
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide (CID 2986226) is N-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide is CCCC(=O)Nc1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c1.
What is the InChIKey of N-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is KHSIPERGKRMNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-2-4-18(26)23-13-5-3-6-14(9-13)24-19(27)16-10-15(7-8-17(16)20)25-11-21-22-12-25/h3,5-12H,2,4H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide?
N-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 383.84 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 2986226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).