4-amino-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione

C7H8N4OS — CID 2447331

IUPAC4-amino-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1occc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C7H8N4OS/c1-4-5(2-3-12-4)6-9-10-7(13)11(6)8/h2-3H,8H2,1H3,(H,10,13)
InChIKeyBEVJTYQGSOGDTA-UHFFFAOYSA-N
MW196.24 g/mol
LogP1.22
Rot. Bonds1

About 4-amino-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione

4-amino-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 2447331) has the molecular formula C7H8N4OS and a molecular weight of 196.24 g/mol. Its IUPAC name is 4-amino-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID2447331
Molecular FormulaC7H8N4OS
Molecular Weight196.24 g/mol
Exact Mass196.04
IUPAC Name4-amino-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1occc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C7H8N4OS/c1-4-5(2-3-12-4)6-9-10-7(13)11(6)8/h2-3H,8H2,1H3,(H,10,13)
InChIKeyBEVJTYQGSOGDTA-UHFFFAOYSA-N
XLogP1.22
TPSA72.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.24
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 659796
4-((2-Furylmethylene)amino)-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6879730
4-butyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazole-3-thiol
CID 1768039
4-methyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazole-3-thiol
CID 2063599
4-ethyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazole-3-thiol
CID 756798
4-[(Z)-furan-2-ylmethylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5390381
4-allyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazole-3-thiol
CID 843585
4-isobutyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843941
4-((3-(2-Furyl)-2-propenylidene)amino)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 6866121
4-{[(1E,2E)-3-(furan-2-yl)-2-methylprop-2-en-1-ylidene]amino}-5-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 6887906
4-{[3-(2-furyl)-2-methyl-2-propen-1-ylidene]amino}-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 9566755
3-(4-fluorophenyl)-4-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 933813

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione (CID 2447331) is 4-amino-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione is Cc1occc1-c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BEVJTYQGSOGDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c1-4-5(2-3-12-4)6-9-10-7(13)11(6)8/h2-3H,8H2,1H3,(H,10,13).
What are the key properties of 4-amino-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 196.24 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2447331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).