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

C10H11N3OS — CID 115390413

IUPAC4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccoc1-c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C10H11N3OS/c1-6-4-5-14-8(6)9-11-12-10(15)13(9)7-2-3-7/h4-5,7H,2-3H2,1H3,(H,12,15)
InChIKeyDMZQSFXJSDKAMQ-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.84
Rot. Bonds2

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

4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390413) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID115390413
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccoc1-c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C10H11N3OS/c1-6-4-5-14-8(6)9-11-12-10(15)13(9)7-2-3-7/h4-5,7H,2-3H2,1H3,(H,12,15)
InChIKeyDMZQSFXJSDKAMQ-UHFFFAOYSA-N
XLogP2.84
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 4774941
4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4962549
3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113396837
4-cyclopentyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 18282131
4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 43149396
4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115390291
3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113300187
4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 79016011
4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 4774724
4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391613
4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 115390371

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione (CID 115390413) is 4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione is Cc1ccoc1-c1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DMZQSFXJSDKAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-6-4-5-14-8(6)9-11-12-10(15)13(9)7-2-3-7/h4-5,7H,2-3H2,1H3,(H,12,15).
What are the key properties of 4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 221.28 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).