N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C19H17F2N5O2S — CID 42991364

IUPACN-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCn1cnnc1SCc1ccc(C(=O)N/N=C/c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C19H17F2N5O2S/c1-26-12-23-25-19(26)29-11-14-2-6-15(7-3-14)17(27)24-22-10-13-4-8-16(9-5-13)28-18(20)21/h2-10,12,18H,11H2,1H3,(H,24,27)/b22-10+
InChIKeyDOLFMYKAKBGLMH-LSHDLFTRSA-N
MW417.44 g/mol
LogP3.47
Rot. Bonds8

About N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 42991364) has the molecular formula C19H17F2N5O2S and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID42991364
Molecular FormulaC19H17F2N5O2S
Molecular Weight417.44 g/mol
Exact Mass417.11
IUPAC NameN-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCn1cnnc1SCc1ccc(C(=O)N/N=C/c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C19H17F2N5O2S/c1-26-12-23-25-19(26)29-11-14-2-6-15(7-3-14)17(27)24-22-10-13-4-8-16(9-5-13)28-18(20)21/h2-10,12,18H,11H2,1H3,(H,24,27)/b22-10+
InChIKeyDOLFMYKAKBGLMH-LSHDLFTRSA-N
XLogP3.47
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
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-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7991656
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]benzamide
CID 9239934
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 42992686
N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 3519227
2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 42991368
N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9391598
N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9239996
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 16553645
N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 92535737
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-(4-propan-2-ylphenyl)ethylideneamino]benzamide
CID 9239679
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
CID 7959496
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7987781

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 42991364) is N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is Cn1cnnc1SCc1ccc(C(=O)N/N=C/c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is DOLFMYKAKBGLMH-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H17F2N5O2S/c1-26-12-23-25-19(26)29-11-14-2-6-15(7-3-14)17(27)24-22-10-13-4-8-16(9-5-13)28-18(20)21/h2-10,12,18H,11H2,1H3,(H,24,27)/b22-10+.
What are the key properties of N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 417.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 42991364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).