ethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate

C12H13N5O2 — CID 135603518

IUPACethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate
SMILESCCOC(=O)N/N=C(/c1ccccc1)c1cn[nH]n1
InChIInChI=1S/C12H13N5O2/c1-2-19-12(18)16-15-11(10-8-13-17-14-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,16,18)(H,13,14,17)/b15-11-
InChIKeyDWROLULGQOVAPI-PTNGSMBKSA-N
MW259.27 g/mol
LogP1.30
Rot. Bonds4

About ethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate

ethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate (PubChem CID 135603518) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is ethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate
PubChem CID135603518
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Nameethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate
SMILESCCOC(=O)N/N=C(/c1ccccc1)c1cn[nH]n1
InChIInChI=1S/C12H13N5O2/c1-2-19-12(18)16-15-11(10-8-13-17-14-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,16,18)(H,13,14,17)/b15-11-
InChIKeyDWROLULGQOVAPI-PTNGSMBKSA-N
XLogP1.30
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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ethyl N-[(Z)-(2,2-dichloro-1-phenylethylidene)amino]carbamate
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[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
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methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 5103078
ethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate
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N-ethoxy-2H-triazole-4-carboxamide
CID 61071491
ethyl N-[(Z)-1-(2-methylphenyl)ethylideneamino]carbamate
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ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate
CID 139790371
benzamide;4-methyl-2H-triazole
CID 175476633
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CID 2739255

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate?
The IUPAC name of ethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate (CID 135603518) is ethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate?
The canonical SMILES for ethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate is CCOC(=O)N/N=C(/c1ccccc1)c1cn[nH]n1.
What is the InChIKey of ethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate?
The InChIKey is DWROLULGQOVAPI-PTNGSMBKSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-2-19-12(18)16-15-11(10-8-13-17-14-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,16,18)(H,13,14,17)/b15-11-.
What are the key properties of ethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate?
ethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate has a molecular weight of 259.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate is sourced from PubChem (CID 135603518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).