N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C20H20N4O2 — CID 131923841

IUPACN-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCc1nc(-c2cccc(NC(=O)C3CCOc4ccccc4C3)c2)n[nH]1
InChIInChI=1S/C20H20N4O2/c1-13-21-19(24-23-13)15-6-4-7-17(12-15)22-20(25)16-9-10-26-18-8-3-2-5-14(18)11-16/h2-8,12,16H,9-11H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyISTMPBVTRDDPED-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.36
Rot. Bonds3

About N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 131923841) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID131923841
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC NameN-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCc1nc(-c2cccc(NC(=O)C3CCOc4ccccc4C3)c2)n[nH]1
InChIInChI=1S/C20H20N4O2/c1-13-21-19(24-23-13)15-6-4-7-17(12-15)22-20(25)16-9-10-26-18-8-3-2-5-14(18)11-16/h2-8,12,16H,9-11H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyISTMPBVTRDDPED-UHFFFAOYSA-N
XLogP3.36
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 131923841) is N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is Cc1nc(-c2cccc(NC(=O)C3CCOc4ccccc4C3)c2)n[nH]1.
What is the InChIKey of N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is ISTMPBVTRDDPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-21-19(24-23-13)15-6-4-7-17(12-15)22-20(25)16-9-10-26-18-8-3-2-5-14(18)11-16/h2-8,12,16H,9-11H2,1H3,(H,22,25)(H,21,23,24).
What are the key properties of N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 131923841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).