2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide

C16H15N5OS — CID 4987326

IUPAC2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCSc1ccc(C=NNC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C16H15N5OS/c1-23-13-8-6-12(7-9-13)10-17-19-16(22)11-21-15-5-3-2-4-14(15)18-20-21/h2-10H,11H2,1H3,(H,19,22)
InChIKeyKXZSWKFEUCBCRI-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.30
Rot. Bonds5

About 2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide (PubChem CID 4987326) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
PubChem CID4987326
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCSc1ccc(C=NNC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C16H15N5OS/c1-23-13-8-6-12(7-9-13)10-17-19-16(22)11-21-15-5-3-2-4-14(15)18-20-21/h2-10H,11H2,1H3,(H,19,22)
InChIKeyKXZSWKFEUCBCRI-UHFFFAOYSA-N
XLogP2.30
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
2-(benzotriazol-1-yl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5397340
2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4004517
2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 1219430
2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 6897555
3-(benzotriazol-1-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136721169
2-(benzotriazol-1-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 6014121
2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6115175
2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 155807833
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-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 5412735

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide (CID 4987326) is 2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide is CSc1ccc(C=NNC(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide?
The InChIKey is KXZSWKFEUCBCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-23-13-8-6-12(7-9-13)10-17-19-16(22)11-21-15-5-3-2-4-14(15)18-20-21/h2-10H,11H2,1H3,(H,19,22).
What are the key properties of 2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide has a molecular weight of 325.40 g/mol, XLogP of 2.30, 5 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-[(4-methylsulfanylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4987326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).