N-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C18H16FN5OS — CID 7832011

IUPACN-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCn1cnnc1SCc1ccc(C(=O)N/N=C\c2ccccc2F)cc1
InChIInChI=1S/C18H16FN5OS/c1-24-12-21-23-18(24)26-11-13-6-8-14(9-7-13)17(25)22-20-10-15-4-2-3-5-16(15)19/h2-10,12H,11H2,1H3,(H,22,25)/b20-10-
InChIKeyCMKXYFVCURJRQF-JMIUGGIZSA-N
MW369.43 g/mol
LogP3.01
Rot. Bonds6

About N-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 7832011) has the molecular formula C18H16FN5OS and a molecular weight of 369.43 g/mol. Its IUPAC name is N-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID7832011
Molecular FormulaC18H16FN5OS
Molecular Weight369.43 g/mol
Exact Mass369.11
IUPAC NameN-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCn1cnnc1SCc1ccc(C(=O)N/N=C\c2ccccc2F)cc1
InChIInChI=1S/C18H16FN5OS/c1-24-12-21-23-18(24)26-11-13-6-8-14(9-7-13)17(25)22-20-10-15-4-2-3-5-16(15)19/h2-10,12H,11H2,1H3,(H,22,25)/b20-10-
InChIKeyCMKXYFVCURJRQF-JMIUGGIZSA-N
XLogP3.01
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.01
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

N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 4299543
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
CID 6001580
4-(4-Tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid
CID 6380877
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 6902473
4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzohydrazide
CID 2360211
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-naphthalen-2-ylethylideneamino]benzamide
CID 9644974
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6383832
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9671934
(4Z)-4-(4-tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid
CID 6042090
N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9653298
N-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 3961897
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiolan-3-ylideneamino]benzamide
CID 5963359

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 7832011) is N-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is Cn1cnnc1SCc1ccc(C(=O)N/N=C\c2ccccc2F)cc1.
What is the InChIKey of N-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is CMKXYFVCURJRQF-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H16FN5OS/c1-24-12-21-23-18(24)26-11-13-6-8-14(9-7-13)17(25)22-20-10-15-4-2-3-5-16(15)19/h2-10,12H,11H2,1H3,(H,22,25)/b20-10-.
What are the key properties of N-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 369.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 7832011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).