3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine

C12H10N6O3S — CID 133374365

IUPAC3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine
SMILESCc1nc(Sc2nnc(-c3ccco3)n2N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N6O3S/c1-7-8(18(19)20)4-5-10(14-7)22-12-16-15-11(17(12)13)9-3-2-6-21-9/h2-6H,13H2,1H3
InChIKeyDEPHCRSALGYKID-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.01
Rot. Bonds4

About 3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine

3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine (PubChem CID 133374365) has the molecular formula C12H10N6O3S and a molecular weight of 318.32 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine
PubChem CID133374365
Molecular FormulaC12H10N6O3S
Molecular Weight318.32 g/mol
Exact Mass318.05
IUPAC Name3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine
SMILESCc1nc(Sc2nnc(-c3ccco3)n2N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N6O3S/c1-7-8(18(19)20)4-5-10(14-7)22-12-16-15-11(17(12)13)9-3-2-6-21-9/h2-6H,13H2,1H3
InChIKeyDEPHCRSALGYKID-UHFFFAOYSA-N
XLogP2.01
TPSA125.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine
CID 133369452
6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine
CID 133408311
3-(furan-2-yl)-5-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,2,4-triazol-4-amine
CID 133374371
[5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 133384683
(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7273286
3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133443770
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 8991143
3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 29183564
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7273135
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7638048
3-(furan-2-yl)-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46567685
4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 7161395

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine (CID 133374365) is 3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine is Cc1nc(Sc2nnc(-c3ccco3)n2N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is DEPHCRSALGYKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3S/c1-7-8(18(19)20)4-5-10(14-7)22-12-16-15-11(17(12)13)9-3-2-6-21-9/h2-6H,13H2,1H3.
What are the key properties of 3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine?
3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 318.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 133374365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).