4-benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole

C16H13N5O4S — CID 155520099

IUPAC4-benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1Cc1ccccc1
InChIInChI=1S/C16H13N5O4S/c1-26-16-18-17-15(19(16)10-11-5-3-2-4-6-11)12-7-13(20(22)23)9-14(8-12)21(24)25/h2-9H,10H2,1H3
InChIKeyUYFSQTMDXAINLU-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.53
Rot. Bonds6

About 4-benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole

4-benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 155520099) has the molecular formula C16H13N5O4S and a molecular weight of 371.38 g/mol. Its IUPAC name is 4-benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID155520099
Molecular FormulaC16H13N5O4S
Molecular Weight371.38 g/mol
Exact Mass371.07
IUPAC Name4-benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1Cc1ccccc1
InChIInChI=1S/C16H13N5O4S/c1-26-16-18-17-15(19(16)10-11-5-3-2-4-6-11)12-7-13(20(22)23)9-14(8-12)21(24)25/h2-9H,10H2,1H3
InChIKeyUYFSQTMDXAINLU-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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

2-[(1-Benzyltetrazol-5-yl)sulfanylmethyl]-5-(3,5-dinitrophenyl)tetrazole
CID 137645595
2-[(1-Cyclohexyltetrazol-5-yl)sulfanylmethyl]-5-(3,5-dinitrophenyl)tetrazole
CID 137660575
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
3-Benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155569154
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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole (CID 155520099) is 4-benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole is CSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is UYFSQTMDXAINLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4S/c1-26-16-18-17-15(19(16)10-11-5-3-2-4-6-11)12-7-13(20(22)23)9-14(8-12)21(24)25/h2-9H,10H2,1H3.
What are the key properties of 4-benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole?
4-benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 371.38 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 155520099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).