(E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine

C19H15N5OS — CID 45146323

IUPAC(E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
SMILESC(=N/n1c(SCc2ccccc2)nnc1-c1ccncc1)\c1ccco1
InChIInChI=1S/C19H15N5OS/c1-2-5-15(6-3-1)14-26-19-23-22-18(16-8-10-20-11-9-16)24(19)21-13-17-7-4-12-25-17/h1-13H,14H2/b21-13+
InChIKeyTWUUCWXFDWQNNT-FYJGNVAPSA-N
MW361.43 g/mol
LogP4.11
Rot. Bonds6

About (E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine

(E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine (PubChem CID 45146323) has the molecular formula C19H15N5OS and a molecular weight of 361.43 g/mol. Its IUPAC name is (E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine.

Molecular Properties

Compound Name(E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
PubChem CID45146323
Molecular FormulaC19H15N5OS
Molecular Weight361.43 g/mol
Exact Mass361.10
IUPAC Name(E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
SMILESC(=N/n1c(SCc2ccccc2)nnc1-c1ccncc1)\c1ccco1
InChIInChI=1S/C19H15N5OS/c1-2-5-15(6-3-1)14-26-19-23-22-18(16-8-10-20-11-9-16)24(19)21-13-17-7-4-12-25-17/h1-13H,14H2/b21-13+
InChIKeyTWUUCWXFDWQNNT-FYJGNVAPSA-N
XLogP4.11
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine with MolForge

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Related Compounds

3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 807941
(E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine
CID 6863722
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9180590
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
CID 726902
4-[5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 2018799
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 24718336
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 44722362
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
CID 110521878
4-[(E)-furan-2-ylmethylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6862908

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine?
The IUPAC name of (E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine (CID 45146323) is (E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine.
What is the SMILES notation for (E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine?
The canonical SMILES for (E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine is C(=N/n1c(SCc2ccccc2)nnc1-c1ccncc1)\c1ccco1.
What is the InChIKey of (E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine?
The InChIKey is TWUUCWXFDWQNNT-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H15N5OS/c1-2-5-15(6-3-1)14-26-19-23-22-18(16-8-10-20-11-9-16)24(19)21-13-17-7-4-12-25-17/h1-13H,14H2/b21-13+.
What are the key properties of (E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine?
(E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine has a molecular weight of 361.43 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine is sourced from PubChem (CID 45146323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).