N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C21H21N5OS — CID 9410602

IUPACN-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCn1cnnc1SCc1ccc(C(=O)N/N=C2/CCc3ccccc3C2)cc1
InChIInChI=1S/C21H21N5OS/c1-26-14-22-25-21(26)28-13-15-6-8-17(9-7-15)20(27)24-23-19-11-10-16-4-2-3-5-18(16)12-19/h2-9,14H,10-13H2,1H3,(H,24,27)/b23-19-
InChIKeyFNOFBOGPQXKPRK-NMWGTECJSA-N
MW391.50 g/mol
LogP3.38
Rot. Bonds5

About N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 9410602) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID9410602
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC NameN-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCn1cnnc1SCc1ccc(C(=O)N/N=C2/CCc3ccccc3C2)cc1
InChIInChI=1S/C21H21N5OS/c1-26-14-22-25-21(26)28-13-15-6-8-17(9-7-15)20(27)24-23-19-11-10-16-4-2-3-5-18(16)12-19/h2-9,14H,10-13H2,1H3,(H,24,27)/b23-19-
InChIKeyFNOFBOGPQXKPRK-NMWGTECJSA-N
XLogP3.38
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.38
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

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
CID 7959496
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CID 9239934
N-[(Z)-1-(2-chlorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
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N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
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2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
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CID 3519227
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7991656
N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
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N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
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2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
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CID 24513930

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 9410602) is N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is Cn1cnnc1SCc1ccc(C(=O)N/N=C2/CCc3ccccc3C2)cc1.
What is the InChIKey of N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is FNOFBOGPQXKPRK-NMWGTECJSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-26-14-22-25-21(26)28-13-15-6-8-17(9-7-15)20(27)24-23-19-11-10-16-4-2-3-5-18(16)12-19/h2-9,14H,10-13H2,1H3,(H,24,27)/b23-19-.
What are the key properties of N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 391.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 9410602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).