N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

C21H23N5O3S — CID 2958137

IUPACN-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
SMILESCCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23N5O3S/c1-4-25-19(15(3)22-20(27)17-9-5-14(2)6-10-17)23-24-21(25)30-13-16-7-11-18(12-8-16)26(28)29/h5-12,15H,4,13H2,1-3H3,(H,22,27)
InChIKeyJCMSWDROTSDXEU-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.30
Rot. Bonds8

About N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (PubChem CID 2958137) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
PubChem CID2958137
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
SMILESCCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23N5O3S/c1-4-25-19(15(3)22-20(27)17-9-5-14(2)6-10-17)23-24-21(25)30-13-16-7-11-18(12-8-16)26(28)29/h5-12,15H,4,13H2,1-3H3,(H,22,27)
InChIKeyJCMSWDROTSDXEU-UHFFFAOYSA-N
XLogP4.30
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (CID 2958137) is N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The InChIKey is JCMSWDROTSDXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-4-25-19(15(3)22-20(27)17-9-5-14(2)6-10-17)23-24-21(25)30-13-16-7-11-18(12-8-16)26(28)29/h5-12,15H,4,13H2,1-3H3,(H,22,27).
What are the key properties of N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 425.51 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 2958137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).