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

C18H17N5O3S — CID 135676156

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCn1cnnc1SCc1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C18H17N5O3S/c1-23-11-20-22-18(23)27-10-12-2-5-14(6-3-12)17(26)21-19-9-13-4-7-15(24)16(25)8-13/h2-9,11,24-25H,10H2,1H3,(H,21,26)/b19-9+
InChIKeyPDPCSDCMGWTNBW-DJKKODMXSA-N
MW383.43 g/mol
LogP2.28
Rot. Bonds6

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

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 135676156) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID135676156
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCn1cnnc1SCc1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C18H17N5O3S/c1-23-11-20-22-18(23)27-10-12-2-5-14(6-3-12)17(26)21-19-9-13-4-7-15(24)16(25)8-13/h2-9,11,24-25H,10H2,1H3,(H,21,26)/b19-9+
InChIKeyPDPCSDCMGWTNBW-DJKKODMXSA-N
XLogP2.28
TPSA112.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 135676156) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is Cn1cnnc1SCc1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is PDPCSDCMGWTNBW-DJKKODMXSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-23-11-20-22-18(23)27-10-12-2-5-14(6-3-12)17(26)21-19-9-13-4-7-15(24)16(25)8-13/h2-9,11,24-25H,10H2,1H3,(H,21,26)/b19-9+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 383.43 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 135676156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).