(Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine

C19H18N4S — CID 7710840

IUPAC(Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine
SMILESCC(/C=N\n1cnnc1SCc1ccccc1)=C/c1ccccc1
InChIInChI=1S/C19H18N4S/c1-16(12-17-8-4-2-5-9-17)13-21-23-15-20-22-19(23)24-14-18-10-6-3-7-11-18/h2-13,15H,14H2,1H3/b16-12-,21-13-
InChIKeyJITDNHKTBMBULA-NKGTYGOKSA-N
MW334.45 g/mol
LogP4.51
Rot. Bonds6

About (Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine

(Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine (PubChem CID 7710840) has the molecular formula C19H18N4S and a molecular weight of 334.45 g/mol. Its IUPAC name is (Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name(Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine
PubChem CID7710840
Molecular FormulaC19H18N4S
Molecular Weight334.45 g/mol
Exact Mass334.13
IUPAC Name(Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine
SMILESCC(/C=N\n1cnnc1SCc1ccccc1)=C/c1ccccc1
InChIInChI=1S/C19H18N4S/c1-16(12-17-8-4-2-5-9-17)13-21-23-15-20-22-19(23)24-14-18-10-6-3-7-11-18/h2-13,15H,14H2,1H3/b16-12-,21-13-
InChIKeyJITDNHKTBMBULA-NKGTYGOKSA-N
XLogP4.51
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine?
The IUPAC name of (Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine (CID 7710840) is (Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine.
What is the SMILES notation for (Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine?
The canonical SMILES for (Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine is CC(/C=N\n1cnnc1SCc1ccccc1)=C/c1ccccc1.
What is the InChIKey of (Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine?
The InChIKey is JITDNHKTBMBULA-NKGTYGOKSA-N. The full InChI is InChI=1S/C19H18N4S/c1-16(12-17-8-4-2-5-9-17)13-21-23-15-20-22-19(23)24-14-18-10-6-3-7-11-18/h2-13,15H,14H2,1H3/b16-12-,21-13-.
What are the key properties of (Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine?
(Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine has a molecular weight of 334.45 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 7710840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).