2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide

C14H14N6O — CID 6897555

IUPAC2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
SMILESCn1cccc1/C=N/NC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C14H14N6O/c1-19-8-4-5-11(19)9-15-17-14(21)10-20-13-7-3-2-6-12(13)16-18-20/h2-9H,10H2,1H3,(H,17,21)/b15-9+
InChIKeyGDNZQKFPNHKEGJ-OQLLNIDSSA-N
MW282.31 g/mol
LogP0.92
Rot. Bonds4

About 2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide (PubChem CID 6897555) has the molecular formula C14H14N6O and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
PubChem CID6897555
Molecular FormulaC14H14N6O
Molecular Weight282.31 g/mol
Exact Mass282.12
IUPAC Name2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
SMILESCn1cccc1/C=N/NC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C14H14N6O/c1-19-8-4-5-11(19)9-15-17-14(21)10-20-13-7-3-2-6-12(13)16-18-20/h2-9H,10H2,1H3,(H,17,21)/b15-9+
InChIKeyGDNZQKFPNHKEGJ-OQLLNIDSSA-N
XLogP0.92
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzimidazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 6861925
2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4004517
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
2-(benzotriazol-1-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 6014121
2-(benzotriazol-1-yl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5397340
2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 4987326
2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 155807833
2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6115175
2-(benzotriazol-1-yl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]acetamide
CID 8978650
2-(benzotriazol-1-yl)-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1110815
2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 1219430
2-(benzotriazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136697516

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide (CID 6897555) is 2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide is Cn1cccc1/C=N/NC(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?
The InChIKey is GDNZQKFPNHKEGJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H14N6O/c1-19-8-4-5-11(19)9-15-17-14(21)10-20-13-7-3-2-6-12(13)16-18-20/h2-9H,10H2,1H3,(H,17,21)/b15-9+.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide has a molecular weight of 282.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6897555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).