N-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C17H16ClN5O3S — CID 41177676

IUPACN-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCc1cccc(Cl)c1OCc1ccc(/C=N\NC(=O)CSc2ncn[nH]2)o1
InChIInChI=1S/C17H16ClN5O3S/c1-11-3-2-4-14(18)16(11)25-8-13-6-5-12(26-13)7-20-22-15(24)9-27-17-19-10-21-23-17/h2-7,10H,8-9H2,1H3,(H,22,24)(H,19,21,23)/b20-7-
InChIKeyVUZZSKJSPJBEFY-SCDVKCJHSA-N
MW405.87 g/mol
LogP3.18
Rot. Bonds8

About N-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 41177676) has the molecular formula C17H16ClN5O3S and a molecular weight of 405.87 g/mol. Its IUPAC name is N-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID41177676
Molecular FormulaC17H16ClN5O3S
Molecular Weight405.87 g/mol
Exact Mass405.07
IUPAC NameN-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCc1cccc(Cl)c1OCc1ccc(/C=N\NC(=O)CSc2ncn[nH]2)o1
InChIInChI=1S/C17H16ClN5O3S/c1-11-3-2-4-14(18)16(11)25-8-13-6-5-12(26-13)7-20-22-15(24)9-27-17-19-10-21-23-17/h2-7,10H,8-9H2,1H3,(H,22,24)(H,19,21,23)/b20-7-
InChIKeyVUZZSKJSPJBEFY-SCDVKCJHSA-N
XLogP3.18
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 17132432
N-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 17132428
N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
CID 45054225
3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]prop-2-enamide
CID 165351483
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide
CID 17048047
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide
CID 17383414
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 869638
(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557344
(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556556
4-[(E)-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19588887
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 3696741
1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 3461362

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 41177676) is N-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is Cc1cccc(Cl)c1OCc1ccc(/C=N\NC(=O)CSc2ncn[nH]2)o1.
What is the InChIKey of N-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is VUZZSKJSPJBEFY-SCDVKCJHSA-N. The full InChI is InChI=1S/C17H16ClN5O3S/c1-11-3-2-4-14(18)16(11)25-8-13-6-5-12(26-13)7-20-22-15(24)9-27-17-19-10-21-23-17/h2-7,10H,8-9H2,1H3,(H,22,24)(H,19,21,23)/b20-7-.
What are the key properties of N-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 405.87 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 41177676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).