N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C14H16N4O3 — CID 64532197

IUPACN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NCCc1ncn[nH]1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H16N4O3/c19-14(15-5-4-13-16-9-17-18-13)10-2-3-11-12(8-10)21-7-1-6-20-11/h2-3,8-9H,1,4-7H2,(H,15,19)(H,16,17,18)
InChIKeyRHTBWWRCIYOMHC-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.94
Rot. Bonds4

About N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 64532197) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID64532197
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NCCc1ncn[nH]1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H16N4O3/c19-14(15-5-4-13-16-9-17-18-13)10-2-3-11-12(8-10)21-7-1-6-20-11/h2-3,8-9H,1,4-7H2,(H,15,19)(H,16,17,18)
InChIKeyRHTBWWRCIYOMHC-UHFFFAOYSA-N
XLogP0.94
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 64548674
6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]naphthalene-2-carboxamide
CID 115283343
3-hydroxy-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64548149
4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64531614
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18114578
4-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64523789
N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 137021874
6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide
CID 64546411
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 110795256
4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64547578
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 64532197) is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(NCCc1ncn[nH]1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is RHTBWWRCIYOMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-14(15-5-4-13-16-9-17-18-13)10-2-3-11-12(8-10)21-7-1-6-20-11/h2-3,8-9H,1,4-7H2,(H,15,19)(H,16,17,18).
What are the key properties of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 64532197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).