N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide

C19H17N5O3S — CID 3877648

IUPACN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1nnc(SCc2ccccc2)n1NC(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O3S/c1-14-20-21-19(28-13-16-6-3-2-4-7-16)23(14)22-18(25)11-10-15-8-5-9-17(12-15)24(26)27/h2-12H,13H2,1H3,(H,22,25)
InChIKeyRKFSFPFLALCHLL-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.57
Rot. Bonds7

About N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide

N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 3877648) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID3877648
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1nnc(SCc2ccccc2)n1NC(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O3S/c1-14-20-21-19(28-13-16-6-3-2-4-7-16)23(14)22-18(25)11-10-15-8-5-9-17(12-15)24(26)27/h2-12H,13H2,1H3,(H,22,25)
InChIKeyRKFSFPFLALCHLL-UHFFFAOYSA-N
XLogP3.57
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide
CID 3668984
3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 758282
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 73340011
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6024979
(E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 19395743
(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2281810
4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 4596781
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3889947
N-(2-benzylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4812357
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 3877648) is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide is Cc1nnc(SCc2ccccc2)n1NC(=O)C=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is RKFSFPFLALCHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-14-20-21-19(28-13-16-6-3-2-4-7-16)23(14)22-18(25)11-10-15-8-5-9-17(12-15)24(26)27/h2-12H,13H2,1H3,(H,22,25).
What are the key properties of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide?
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 395.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3877648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).