[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine

C11H13N7O2S — CID 62250630

IUPAC[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine
SMILESNNc1ccc(CSc2nnnn2C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N7O2S/c12-13-9-4-1-7(5-10(9)18(19)20)6-21-11-14-15-16-17(11)8-2-3-8/h1,4-5,8,13H,2-3,6,12H2
InChIKeyBDALNLRDDGXCAL-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.49
Rot. Bonds6

About [4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine

[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine (PubChem CID 62250630) has the molecular formula C11H13N7O2S and a molecular weight of 307.34 g/mol. Its IUPAC name is [4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine.

Molecular Properties

Compound Name[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine
PubChem CID62250630
Molecular FormulaC11H13N7O2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine
SMILESNNc1ccc(CSc2nnnn2C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N7O2S/c12-13-9-4-1-7(5-10(9)18(19)20)6-21-11-14-15-16-17(11)8-2-3-8/h1,4-5,8,13H,2-3,6,12H2
InChIKeyBDALNLRDDGXCAL-UHFFFAOYSA-N
XLogP1.49
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-pyridinyl]hydrazine
CID 62464170
1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 27093992
1-cyclopropyl-5-[(3,4-dichlorophenyl)methylsulfanyl]tetrazole
CID 47124307
N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline
CID 62188384
3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62884570
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 26388946
1-cyclopropyl-5-[(4-phenylphenyl)methylsulfanyl]tetrazole
CID 9450968
[4-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 43530530
2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol
CID 62250094
8-[(4-hydrazinyl-3-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63769614
5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline
CID 106752180
1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole
CID 39536267

Frequently Asked Questions

What is the IUPAC name of [4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine?
The IUPAC name of [4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine (CID 62250630) is [4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine.
What is the SMILES notation for [4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine?
The canonical SMILES for [4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine is NNc1ccc(CSc2nnnn2C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine?
The InChIKey is BDALNLRDDGXCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7O2S/c12-13-9-4-1-7(5-10(9)18(19)20)6-21-11-14-15-16-17(11)8-2-3-8/h1,4-5,8,13H,2-3,6,12H2.
What are the key properties of [4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine?
[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine has a molecular weight of 307.34 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine is sourced from PubChem (CID 62250630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).