N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline

C11H14N6O2S — CID 62188384

IUPACN-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline
SMILESCCNc1ccc(CSc2nnnn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N6O2S/c1-3-12-9-5-4-8(6-10(9)17(18)19)7-20-11-13-14-15-16(11)2/h4-6,12H,3,7H2,1-2H3
InChIKeyDCACVKKQUDUUJD-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.84
Rot. Bonds6

About N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline

N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline (PubChem CID 62188384) has the molecular formula C11H14N6O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline
PubChem CID62188384
Molecular FormulaC11H14N6O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC NameN-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline
SMILESCCNc1ccc(CSc2nnnn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N6O2S/c1-3-12-9-5-4-8(6-10(9)17(18)19)7-20-11-13-14-15-16(11)2/h4-6,12H,3,7H2,1-2H3
InChIKeyDCACVKKQUDUUJD-UHFFFAOYSA-N
XLogP1.84
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
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

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline
CID 63485897
N-ethyl-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]-2-nitroaniline
CID 62189155
2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one
CID 62190004
N-ethyl-2-nitro-4-(pyrazin-2-ylsulfanylmethyl)aniline
CID 63487108
1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 900999
[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine
CID 62250630
N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 23770323
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline
CID 63486419
3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62884570
2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile
CID 103758794
2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline
CID 62190159

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline?
The IUPAC name of N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline (CID 62188384) is N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline.
What is the SMILES notation for N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline?
The canonical SMILES for N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline is CCNc1ccc(CSc2nnnn2C)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline?
The InChIKey is DCACVKKQUDUUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2S/c1-3-12-9-5-4-8(6-10(9)17(18)19)7-20-11-13-14-15-16(11)2/h4-6,12H,3,7H2,1-2H3.
What are the key properties of N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline?
N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline has a molecular weight of 294.34 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline is sourced from PubChem (CID 62188384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).