N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide

C15H15N5O3 — CID 71803293

IUPACN-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NCC#CCOc2ccccc2C(N)=O)nn1
InChIInChI=1S/C15H15N5O3/c1-20-10-12(18-19-20)15(22)17-8-4-5-9-23-13-7-3-2-6-11(13)14(16)21/h2-3,6-7,10H,8-9H2,1H3,(H2,16,21)(H,17,22)
InChIKeyAJYRCPVDOPVAQJ-UHFFFAOYSA-N
MW313.32 g/mol
LogP-0.27
Rot. Bonds5

About N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide

N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide (PubChem CID 71803293) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide
PubChem CID71803293
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NCC#CCOc2ccccc2C(N)=O)nn1
InChIInChI=1S/C15H15N5O3/c1-20-10-12(18-19-20)15(22)17-8-4-5-9-23-13-7-3-2-6-11(13)14(16)21/h2-3,6-7,10H,8-9H2,1H3,(H2,16,21)(H,17,22)
InChIKeyAJYRCPVDOPVAQJ-UHFFFAOYSA-N
XLogP-0.27
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90580413
2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
CID 90580532
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 90580567
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
CID 71803213
N-[4-(2-carbamoylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90580490
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide
CID 90580480
ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate
CID 90580446
2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide
CID 90580568
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90580562
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 71803198
2-but-2-ynoxybenzamide
CID 177469094

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide?
The IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide (CID 71803293) is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide is Cn1cc(C(=O)NCC#CCOc2ccccc2C(N)=O)nn1.
What is the InChIKey of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide?
The InChIKey is AJYRCPVDOPVAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-20-10-12(18-19-20)15(22)17-8-4-5-9-23-13-7-3-2-6-11(13)14(16)21/h2-3,6-7,10H,8-9H2,1H3,(H2,16,21)(H,17,22).
What are the key properties of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide?
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide has a molecular weight of 313.32 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 71803293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).