4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione

C8H8N4OS — CID 2728541

IUPAC4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1N=Cc1ccco1
InChIInChI=1S/C8H8N4OS/c1-6-10-11-8(14)12(6)9-5-7-3-2-4-13-7/h2-5H,1H3,(H,11,14)
InChIKeyKOCYVBYFAVOGAN-UHFFFAOYSA-N
MW208.25 g/mol
LogP1.72
Rot. Bonds2

About 4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione

4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 2728541) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is 4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID2728541
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1N=Cc1ccco1
InChIInChI=1S/C8H8N4OS/c1-6-10-11-8(14)12(6)9-5-7-3-2-4-13-7/h2-5H,1H3,(H,11,14)
InChIKeyKOCYVBYFAVOGAN-UHFFFAOYSA-N
XLogP1.72
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(furan-2-ylmethylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 687665
3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 848005
4-[(E)-furan-2-ylmethylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6862908
4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390403
3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950712
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 951169
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
CID 726902
4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 5412794
3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9184111
4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1397011
4-[(Z)-furan-2-ylmethylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520789
4-[(4-tert-butylphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 78526091

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione (CID 2728541) is 4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1N=Cc1ccco1.
What is the InChIKey of 4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KOCYVBYFAVOGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c1-6-10-11-8(14)12(6)9-5-7-3-2-4-13-7/h2-5H,1H3,(H,11,14).
What are the key properties of 4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 208.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2728541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).