1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole

C12H13N5O3S — CID 133426657

IUPAC1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole
SMILESCCOc1cc(Sc2nnnn2C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3S/c1-2-20-11-7-9(5-6-10(11)17(18)19)21-12-13-14-15-16(12)8-3-4-8/h5-8H,2-4H2,1H3
InChIKeyQSESRGYTGUOFJR-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.47
Rot. Bonds6

About 1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole

1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole (PubChem CID 133426657) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole.

Molecular Properties

Compound Name1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole
PubChem CID133426657
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole
SMILESCCOc1cc(Sc2nnnn2C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3S/c1-2-20-11-7-9(5-6-10(11)17(18)19)21-12-13-14-15-16(12)8-3-4-8/h5-8H,2-4H2,1H3
InChIKeyQSESRGYTGUOFJR-UHFFFAOYSA-N
XLogP2.47
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.47
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

5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline
CID 106752180
2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 133428482
3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
CID 133427061
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 26388946
4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine
CID 133329617
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile
CID 81282782
[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methanol
CID 63814749
2-(3-ethoxy-4-nitrophenyl)sulfanyl-4,5-dimethyl-1,3-oxazole
CID 133426823
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide
CID 60567794
[3-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-nitrophenyl]hydrazine
CID 80920032
2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole
CID 133425784
6-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine
CID 38741243

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole?
The IUPAC name of 1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole (CID 133426657) is 1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole.
What is the SMILES notation for 1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole?
The canonical SMILES for 1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole is CCOc1cc(Sc2nnnn2C2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole?
The InChIKey is QSESRGYTGUOFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-2-20-11-7-9(5-6-10(11)17(18)19)21-12-13-14-15-16(12)8-3-4-8/h5-8H,2-4H2,1H3.
What are the key properties of 1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole?
1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole has a molecular weight of 307.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole is sourced from PubChem (CID 133426657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).