4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C19H15N5O3S — CID 1421362

IUPAC4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESO=[N+]([O-])c1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1
InChIInChI=1S/C19H15N5O3S/c25-24(26)16-5-3-14(4-6-16)13-28-19-22-21-18(15-7-9-20-10-8-15)23(19)12-17-2-1-11-27-17/h1-11H,12-13H2
InChIKeyGQLRXYUUBUTKSI-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.18
Rot. Bonds7

About 4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 1421362) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID1421362
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESO=[N+]([O-])c1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1
InChIInChI=1S/C19H15N5O3S/c25-24(26)16-5-3-14(4-6-16)13-28-19-22-21-18(15-7-9-20-10-8-15)23(19)12-17-2-1-11-27-17/h1-11H,12-13H2
InChIKeyGQLRXYUUBUTKSI-UHFFFAOYSA-N
XLogP4.18
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine
CID 1248803
4-[5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 2018799
4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2396331
3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
4-(furan-2-ylmethyl)-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazole
CID 78883306
N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132371
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 24718336
4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 7989217
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4818921
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7989372
[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32971630

Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 1421362) is 4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is O=[N+]([O-])c1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1.
What is the InChIKey of 4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is GQLRXYUUBUTKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c25-24(26)16-5-3-14(4-6-16)13-28-19-22-21-18(15-7-9-20-10-8-15)23(19)12-17-2-1-11-27-17/h1-11H,12-13H2.
What are the key properties of 4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 393.43 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 1421362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).