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

C10H14N8O2S — CID 1267474

IUPAC1-cyclohexyl-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole
SMILESCn1nc([N+](=O)[O-])nc1Sc1nnnn1C1CCCCC1
InChIInChI=1S/C10H14N8O2S/c1-16-9(11-8(13-16)18(19)20)21-10-12-14-15-17(10)7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChIKeyZIGRQYGWIVSDTD-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.37
Rot. Bonds4

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

1-cyclohexyl-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole (PubChem CID 1267474) has the molecular formula C10H14N8O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-cyclohexyl-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole.

Molecular Properties

Compound Name1-cyclohexyl-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole
PubChem CID1267474
Molecular FormulaC10H14N8O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name1-cyclohexyl-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole
SMILESCn1nc([N+](=O)[O-])nc1Sc1nnnn1C1CCCCC1
InChIInChI=1S/C10H14N8O2S/c1-16-9(11-8(13-16)18(19)20)21-10-12-14-15-17(10)7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChIKeyZIGRQYGWIVSDTD-UHFFFAOYSA-N
XLogP1.37
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.37
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

5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole
CID 1017547
1-(2,5-dimethylphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole
CID 944369
1-cyclopentyl-5-(3-fluoro-5-nitrophenyl)sulfanyltetrazole
CID 80752567
N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide
CID 24525841
1-cyclohexyl-5-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole
CID 13061939
6-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine
CID 38741243
1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole
CID 122143772
1-cyclohexyl-5-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole
CID 13061970
1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 27093992
5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole
CID 167529750
5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline
CID 106752180
2-(1-cyclopentyltetrazol-5-yl)sulfanylcyclopentane-1-carboxylic acid
CID 55180519

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole?
The IUPAC name of 1-cyclohexyl-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole (CID 1267474) is 1-cyclohexyl-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole.
What is the SMILES notation for 1-cyclohexyl-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole?
The canonical SMILES for 1-cyclohexyl-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole is Cn1nc([N+](=O)[O-])nc1Sc1nnnn1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole?
The InChIKey is ZIGRQYGWIVSDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N8O2S/c1-16-9(11-8(13-16)18(19)20)21-10-12-14-15-17(10)7-5-3-2-4-6-7/h7H,2-6H2,1H3.
What are the key properties of 1-cyclohexyl-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole?
1-cyclohexyl-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole has a molecular weight of 310.34 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole is sourced from PubChem (CID 1267474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).