4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline

C13H17N5O2S — CID 63485897

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline
SMILESCCNc1ccc(CSc2nnc(C)n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O2S/c1-4-14-11-6-5-10(7-12(11)18(19)20)8-21-13-16-15-9(2)17(13)3/h5-7,14H,4,8H2,1-3H3
InChIKeyRZVDMEAIJURZAT-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.76
Rot. Bonds6

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline (PubChem CID 63485897) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline
PubChem CID63485897
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline
SMILESCCNc1ccc(CSc2nnc(C)n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O2S/c1-4-14-11-6-5-10(7-12(11)18(19)20)8-21-13-16-15-9(2)17(13)3/h5-7,14H,4,8H2,1-3H3
InChIKeyRZVDMEAIJURZAT-UHFFFAOYSA-N
XLogP2.76
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline
CID 62188384
N-ethyl-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]-2-nitroaniline
CID 62189155
N-ethyl-2-nitro-4-(pyrazin-2-ylsulfanylmethyl)aniline
CID 63487108
3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62884570
[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine
CID 63482048
2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one
CID 62190004
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline
CID 63486419
N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline
CID 62194607
4-(butan-2-yloxymethyl)-N-ethyl-2-nitroaniline
CID 55044511
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine
CID 62250630

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline (CID 63485897) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline is CCNc1ccc(CSc2nnc(C)n2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline?
The InChIKey is RZVDMEAIJURZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-4-14-11-6-5-10(7-12(11)18(19)20)8-21-13-16-15-9(2)17(13)3/h5-7,14H,4,8H2,1-3H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline has a molecular weight of 307.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline is sourced from PubChem (CID 63485897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).