5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole

C14H10N8O2S — CID 1017547

IUPAC5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole
SMILESCn1nc([N+](=O)[O-])nc1Sc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C14H10N8O2S/c1-20-13(15-12(17-20)22(23)24)25-14-16-18-19-21(14)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3
InChIKeyGJGLHGVCTLNDNY-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.00
Rot. Bonds4

About 5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole

5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole (PubChem CID 1017547) has the molecular formula C14H10N8O2S and a molecular weight of 354.36 g/mol. Its IUPAC name is 5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole.

Molecular Properties

Compound Name5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole
PubChem CID1017547
Molecular FormulaC14H10N8O2S
Molecular Weight354.36 g/mol
Exact Mass354.06
IUPAC Name5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole
SMILESCn1nc([N+](=O)[O-])nc1Sc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C14H10N8O2S/c1-20-13(15-12(17-20)22(23)24)25-14-16-18-19-21(14)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3
InChIKeyGJGLHGVCTLNDNY-UHFFFAOYSA-N
XLogP2.00
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

1-(2,5-dimethylphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole
CID 944369
1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole
CID 2007155
1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 1249634
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole
CID 18707707
1-cyclohexyl-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole
CID 1267474
1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole
CID 18095202
2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
CID 25250348
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-phenylacetamide
CID 2265468
2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 2210613
N-benzhydryl-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
CID 1244330
N-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
CID 5275073
5-(4-chloro-2-nitrophenyl)sulfanyl-1-(2-methylphenyl)tetrazole
CID 9110718

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole?
The IUPAC name of 5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole (CID 1017547) is 5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole.
What is the SMILES notation for 5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole?
The canonical SMILES for 5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole is Cn1nc([N+](=O)[O-])nc1Sc1nnnn1-c1cccc2ccccc12.
What is the InChIKey of 5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole?
The InChIKey is GJGLHGVCTLNDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N8O2S/c1-20-13(15-12(17-20)22(23)24)25-14-16-18-19-21(14)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3.
What are the key properties of 5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole?
5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole has a molecular weight of 354.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole is sourced from PubChem (CID 1017547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).