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

C16H13N5O4S — CID 155569154

IUPAC3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccccc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N5O4S/c1-19-15(12-7-13(20(22)23)9-14(8-12)21(24)25)17-18-16(19)26-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyBBCKBPUCRPWLBY-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.59
Rot. Bonds6

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

3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole (PubChem CID 155569154) has the molecular formula C16H13N5O4S and a molecular weight of 371.38 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
PubChem CID155569154
Molecular FormulaC16H13N5O4S
Molecular Weight371.38 g/mol
Exact Mass371.07
IUPAC Name3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccccc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N5O4S/c1-19-15(12-7-13(20(22)23)9-14(8-12)21(24)25)17-18-16(19)26-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyBBCKBPUCRPWLBY-UHFFFAOYSA-N
XLogP3.59
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.59
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

4-Methyl-3-(3-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228130
2-[(1-Benzyltetrazol-5-yl)sulfanylmethyl]-5-(3,5-dinitrophenyl)tetrazole
CID 137645595
4-Benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 151170664
4-Benzyl-3-benzylsulfanyl-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 151363208
3-[(4-Chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 152344898
3-[(4-Bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155513702
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155532682
4-Benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155540002
4-allyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775662
4-benzyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775665
4-methyl-3-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-5-phenyl-4H-1,2,4-triazole
CID 1328875
1-Benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 90683126

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole (CID 155569154) is 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole is Cn1c(SCc2ccccc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is BBCKBPUCRPWLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4S/c1-19-15(12-7-13(20(22)23)9-14(8-12)21(24)25)17-18-16(19)26-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole?
3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 371.38 g/mol, XLogP of 3.59, 6 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-methyl-1,2,4-triazole is sourced from PubChem (CID 155569154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).