[5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione

C13H14N6O2S — CID 154824399

IUPAC[5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione
SMILESNc1c(C(=S)N2CCCC2)nnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N6O2S/c14-12-11(13(22)17-7-1-2-8-17)15-16-18(12)9-3-5-10(6-4-9)19(20)21/h3-6H,1-2,7-8,14H2
InChIKeyQRRMZQOZXRKVDB-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.53
Rot. Bonds3

About [5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione

[5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione (PubChem CID 154824399) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is [5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione
PubChem CID154824399
Molecular FormulaC13H14N6O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name[5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione
SMILESNc1c(C(=S)N2CCCC2)nnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N6O2S/c14-12-11(13(22)17-7-1-2-8-17)15-16-18(12)9-3-5-10(6-4-9)19(20)21/h3-6H,1-2,7-8,14H2
InChIKeyQRRMZQOZXRKVDB-UHFFFAOYSA-N
XLogP1.53
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[5-amino-1-(4-methylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione
CID 154824370
5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid
CID 66524061
[5-amino-1-(4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
CID 6498260
5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
CID 57134720
(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657
ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate
CID 134818008
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9033152
N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 17386361
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole
CID 176615836
(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628913

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione (CID 154824399) is [5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione is Nc1c(C(=S)N2CCCC2)nnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione?
The InChIKey is QRRMZQOZXRKVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2S/c14-12-11(13(22)17-7-1-2-8-17)15-16-18(12)9-3-5-10(6-4-9)19(20)21/h3-6H,1-2,7-8,14H2.
What are the key properties of [5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione?
[5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione has a molecular weight of 318.36 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 154824399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).