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

C15H19N5O2 — CID 72859704

IUPACN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESNc1n[nH]c(CCNC(=O)C2CCOc3ccccc3C2)n1
InChIInChI=1S/C15H19N5O2/c16-15-18-13(19-20-15)5-7-17-14(21)11-6-8-22-12-4-2-1-3-10(12)9-11/h1-4,11H,5-9H2,(H,17,21)(H3,16,18,19,20)
InChIKeyRALYGSDGOGYJFS-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.69
Rot. Bonds4

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

N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 72859704) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID72859704
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC NameN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESNc1n[nH]c(CCNC(=O)C2CCOc3ccccc3C2)n1
InChIInChI=1S/C15H19N5O2/c16-15-18-13(19-20-15)5-7-17-14(21)11-6-8-22-12-4-2-1-3-10(12)9-11/h1-4,11H,5-9H2,(H,17,21)(H3,16,18,19,20)
InChIKeyRALYGSDGOGYJFS-UHFFFAOYSA-N
XLogP0.69
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide with MolForge

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Related Compounds

(4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 136696860
(4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97272787
(4S)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446027
(4R)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446028
(4S)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97434258
N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72928307
(4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
CID 125445372
(4S)-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97276904
(4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97273214
N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72874069
(4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97269470
(4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97270559

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 72859704) is N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is Nc1n[nH]c(CCNC(=O)C2CCOc3ccccc3C2)n1.
What is the InChIKey of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is RALYGSDGOGYJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c16-15-18-13(19-20-15)5-7-17-14(21)11-6-8-22-12-4-2-1-3-10(12)9-11/h1-4,11H,5-9H2,(H,17,21)(H3,16,18,19,20).
What are the key properties of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 72859704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).