(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine

C16H16N4OS — CID 110522142

IUPAC(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine
SMILESCSc1nnc(Cc2ccccc2)n1/N=C\c1ccc(C)o1
InChIInChI=1S/C16H16N4OS/c1-12-8-9-14(21-12)11-17-20-15(18-19-16(20)22-2)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3/b17-11-
InChIKeyANSRIFVHCRPAKB-BOPFTXTBSA-N
MW312.40 g/mol
LogP3.37
Rot. Bonds5

About (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine

(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine (PubChem CID 110522142) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine.

Molecular Properties

Compound Name(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine
PubChem CID110522142
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine
SMILESCSc1nnc(Cc2ccccc2)n1/N=C\c1ccc(C)o1
InChIInChI=1S/C16H16N4OS/c1-12-8-9-14(21-12)11-17-20-15(18-19-16(20)22-2)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3/b17-11-
InChIKeyANSRIFVHCRPAKB-BOPFTXTBSA-N
XLogP3.37
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine
CID 110522248
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine
CID 110522255
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
CID 110522259
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine
CID 110522262
4-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519954
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine
CID 110522172
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine
CID 110522232
4-[(Z)-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-chloro-6-ethoxyphenol
CID 136874228
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
CID 110521878
(E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride
CID 56642896
(Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine
CID 51851676
(E)-1-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19588921

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine?
The IUPAC name of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine (CID 110522142) is (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine.
What is the SMILES notation for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine?
The canonical SMILES for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine is CSc1nnc(Cc2ccccc2)n1/N=C\c1ccc(C)o1.
What is the InChIKey of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine?
The InChIKey is ANSRIFVHCRPAKB-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-12-8-9-14(21-12)11-17-20-15(18-19-16(20)22-2)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3/b17-11-.
What are the key properties of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine?
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine has a molecular weight of 312.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine is sourced from PubChem (CID 110522142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).