N-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide

C14H16N4O2 — CID 166198309

IUPACN-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide
SMILESO=C(NOCc1ccccc1)C1CCCc2n[nH]nc21
InChIInChI=1S/C14H16N4O2/c19-14(17-20-9-10-5-2-1-3-6-10)11-7-4-8-12-13(11)16-18-15-12/h1-3,5-6,11H,4,7-9H2,(H,17,19)(H,15,16,18)
InChIKeyKJPILFZGYVEKDF-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.47
Rot. Bonds4

About N-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide

N-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide (PubChem CID 166198309) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is N-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide.

Molecular Properties

Compound NameN-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide
PubChem CID166198309
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC NameN-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide
SMILESO=C(NOCc1ccccc1)C1CCCc2n[nH]nc21
InChIInChI=1S/C14H16N4O2/c19-14(17-20-9-10-5-2-1-3-6-10)11-7-4-8-12-13(11)16-18-15-12/h1-3,5-6,11H,4,7-9H2,(H,17,19)(H,15,16,18)
InChIKeyKJPILFZGYVEKDF-UHFFFAOYSA-N
XLogP1.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide?
The IUPAC name of N-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide (CID 166198309) is N-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide.
What is the SMILES notation for N-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide?
The canonical SMILES for N-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide is O=C(NOCc1ccccc1)C1CCCc2n[nH]nc21.
What is the InChIKey of N-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide?
The InChIKey is KJPILFZGYVEKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c19-14(17-20-9-10-5-2-1-3-6-10)11-7-4-8-12-13(11)16-18-15-12/h1-3,5-6,11H,4,7-9H2,(H,17,19)(H,15,16,18).
What are the key properties of N-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide?
N-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide has a molecular weight of 272.31 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide is sourced from PubChem (CID 166198309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).