3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-ethyl-1,2,4-triazole

C17H15N5O4S — CID 155558470

IUPAC3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccccc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O4S/c1-2-20-16(13-8-14(21(23)24)10-15(9-13)22(25)26)18-19-17(20)27-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyNQFNGHQQYJNZBA-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.07
Rot. Bonds7

About 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-ethyl-1,2,4-triazole

3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-ethyl-1,2,4-triazole (PubChem CID 155558470) has the molecular formula C17H15N5O4S and a molecular weight of 385.41 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-ethyl-1,2,4-triazole
PubChem CID155558470
Molecular FormulaC17H15N5O4S
Molecular Weight385.41 g/mol
Exact Mass385.08
IUPAC Name3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccccc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O4S/c1-2-20-16(13-8-14(21(23)24)10-15(9-13)22(25)26)18-19-17(20)27-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyNQFNGHQQYJNZBA-UHFFFAOYSA-N
XLogP4.07
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-ethyl-1,2,4-triazole (CID 155558470) is 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-ethyl-1,2,4-triazole is CCn1c(SCc2ccccc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-ethyl-1,2,4-triazole?
The InChIKey is NQFNGHQQYJNZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4S/c1-2-20-16(13-8-14(21(23)24)10-15(9-13)22(25)26)18-19-17(20)27-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-ethyl-1,2,4-triazole?
3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-ethyl-1,2,4-triazole has a molecular weight of 385.41 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 155558470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).