4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole

C19H18N4O2S — CID 4788379

IUPAC4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(CSc2nnc(C3CC3)n2Cc2ccccc2)c1
InChIInChI=1S/C19H18N4O2S/c24-23(25)17-8-4-7-15(11-17)13-26-19-21-20-18(16-9-10-16)22(19)12-14-5-2-1-3-6-14/h1-8,11,16H,9-10,12-13H2
InChIKeyFDIRZJPOUSOBDP-UHFFFAOYSA-N
MW366.45 g/mol
LogP4.40
Rot. Bonds7

About 4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole

4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 4788379) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID4788379
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(CSc2nnc(C3CC3)n2Cc2ccccc2)c1
InChIInChI=1S/C19H18N4O2S/c24-23(25)17-8-4-7-15(11-17)13-26-19-21-20-18(16-9-10-16)22(19)12-14-5-2-1-3-6-14/h1-8,11,16H,9-10,12-13H2
InChIKeyFDIRZJPOUSOBDP-UHFFFAOYSA-N
XLogP4.40
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 171395540
4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 4596781
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
CID 35985801
4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 7989066
4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 46541275
3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 84603086
1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 27093992
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764023
4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 31716720
4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155532682
3-benzyl-5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870953
4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 126223801

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 4788379) is 4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole is O=[N+]([O-])c1cccc(CSc2nnc(C3CC3)n2Cc2ccccc2)c1.
What is the InChIKey of 4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is FDIRZJPOUSOBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c24-23(25)17-8-4-7-15(11-17)13-26-19-21-20-18(16-9-10-16)22(19)12-14-5-2-1-3-6-14/h1-8,11,16H,9-10,12-13H2.
What are the key properties of 4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 366.45 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 4788379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).