N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide

C20H17ClN4O2 — CID 154873013

IUPACN-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide
SMILESO=C1CC(C(=O)NCCc2nc(-c3ccc(Cl)cc3)n[nH]2)c2ccccc21
InChIInChI=1S/C20H17ClN4O2/c21-13-7-5-12(6-8-13)19-23-18(24-25-19)9-10-22-20(27)16-11-17(26)15-4-2-1-3-14(15)16/h1-8,16H,9-11H2,(H,22,27)(H,23,24,25)
InChIKeySJTIIYPPOIXUSA-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.15
Rot. Bonds5

About N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide

N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide (PubChem CID 154873013) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide
PubChem CID154873013
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC NameN-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide
SMILESO=C1CC(C(=O)NCCc2nc(-c3ccc(Cl)cc3)n[nH]2)c2ccccc21
InChIInChI=1S/C20H17ClN4O2/c21-13-7-5-12(6-8-13)19-23-18(24-25-19)9-10-22-20(27)16-11-17(26)15-4-2-1-3-14(15)16/h1-8,16H,9-11H2,(H,22,27)(H,23,24,25)
InChIKeySJTIIYPPOIXUSA-UHFFFAOYSA-N
XLogP3.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide?
The IUPAC name of N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide (CID 154873013) is N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide.
What is the SMILES notation for N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide?
The canonical SMILES for N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide is O=C1CC(C(=O)NCCc2nc(-c3ccc(Cl)cc3)n[nH]2)c2ccccc21.
What is the InChIKey of N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide?
The InChIKey is SJTIIYPPOIXUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c21-13-7-5-12(6-8-13)19-23-18(24-25-19)9-10-22-20(27)16-11-17(26)15-4-2-1-3-14(15)16/h1-8,16H,9-11H2,(H,22,27)(H,23,24,25).
What are the key properties of N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide?
N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide has a molecular weight of 380.84 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide is sourced from PubChem (CID 154873013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).