1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole

C16H15N5O2S — CID 26650110

IUPAC1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
SMILESCc1cccc(C)c1-n1nnnc1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N5O2S/c1-11-5-3-6-12(2)15(11)20-16(17-18-19-20)24-10-13-7-4-8-14(9-13)21(22)23/h3-9H,10H2,1-2H3
InChIKeyNMHCTAUHJLOECG-UHFFFAOYSA-N
MW341.40 g/mol
LogP3.48
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole

1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole (PubChem CID 26650110) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
PubChem CID26650110
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
SMILESCc1cccc(C)c1-n1nnnc1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N5O2S/c1-11-5-3-6-12(2)15(11)20-16(17-18-19-20)24-10-13-7-4-8-14(9-13)21(22)23/h3-9H,10H2,1-2H3
InChIKeyNMHCTAUHJLOECG-UHFFFAOYSA-N
XLogP3.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
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'}

Analyze 1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole 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

1-(3,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650844
1-(2,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 977337
1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
CID 26650225
5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319142
5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole
CID 598194
1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 27093992
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
1-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 8692804
5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121
methyl 5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 7660937
4-[4-(2-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 2595332
3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3655034

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole (CID 26650110) is 1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole is Cc1cccc(C)c1-n1nnnc1SCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole?
The InChIKey is NMHCTAUHJLOECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-11-5-3-6-12(2)15(11)20-16(17-18-19-20)24-10-13-7-4-8-14(9-13)21(22)23/h3-9H,10H2,1-2H3.
What are the key properties of 1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole?
1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole has a molecular weight of 341.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 26650110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).