N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C18H21N5OS — CID 17369133

IUPACN-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1cc(C)c(CSc2n[nH]c(N/N=C/c3ccc(C)o3)n2)c(C)c1
InChIInChI=1S/C18H21N5OS/c1-11-7-12(2)16(13(3)8-11)10-25-18-20-17(22-23-18)21-19-9-15-6-5-14(4)24-15/h5-9H,10H2,1-4H3,(H2,20,21,22,23)/b19-9+
InChIKeyLULDVRVGKCQOMN-DJKKODMXSA-N
MW355.47 g/mol
LogP4.37
Rot. Bonds6

About N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 17369133) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID17369133
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC NameN-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1cc(C)c(CSc2n[nH]c(N/N=C/c3ccc(C)o3)n2)c(C)c1
InChIInChI=1S/C18H21N5OS/c1-11-7-12(2)16(13(3)8-11)10-25-18-20-17(22-23-18)21-19-9-15-6-5-14(4)24-15/h5-9H,10H2,1-4H3,(H2,20,21,22,23)/b19-9+
InChIKeyLULDVRVGKCQOMN-DJKKODMXSA-N
XLogP4.37
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 17369133) is N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is Cc1cc(C)c(CSc2n[nH]c(N/N=C/c3ccc(C)o3)n2)c(C)c1.
What is the InChIKey of N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is LULDVRVGKCQOMN-DJKKODMXSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-11-7-12(2)16(13(3)8-11)10-25-18-20-17(22-23-18)21-19-9-15-6-5-14(4)24-15/h5-9H,10H2,1-4H3,(H2,20,21,22,23)/b19-9+.
What are the key properties of N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 355.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 17369133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).