4-(2-methylpropyl)-3-(3-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione

C11H15N3S2 — CID 843893

IUPAC4-(2-methylpropyl)-3-(3-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccsc1-c1n[nH]c(=S)n1CC(C)C
InChIInChI=1S/C11H15N3S2/c1-7(2)6-14-10(12-13-11(14)15)9-8(3)4-5-16-9/h4-5,7H,6H2,1-3H3,(H,13,15)
InChIKeyIMWGXVPWTZIDRL-UHFFFAOYSA-N
MW253.40 g/mol
LogP3.63
Rot. Bonds3

About 4-(2-methylpropyl)-3-(3-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione

4-(2-methylpropyl)-3-(3-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 843893) has the molecular formula C11H15N3S2 and a molecular weight of 253.40 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-(3-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-(3-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID843893
Molecular FormulaC11H15N3S2
Molecular Weight253.40 g/mol
Exact Mass253.07
IUPAC Name4-(2-methylpropyl)-3-(3-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccsc1-c1n[nH]c(=S)n1CC(C)C
InChIInChI=1S/C11H15N3S2/c1-7(2)6-14-10(12-13-11(14)15)9-8(3)4-5-16-9/h4-5,7H,6H2,1-3H3,(H,13,15)
InChIKeyIMWGXVPWTZIDRL-UHFFFAOYSA-N
XLogP3.63
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
CID 2383141
4-Methyl-5-(2-thienylmethyl)-4H-1,2,4-triazole-3-thiol
CID 963093
4-ethyl-5-(5-propylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 4047335
4-Cyclohexyl-5-(2-thienyl)-1,2,4-triazole-3-thiol
CID 2816425
4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
CID 721926
4-(2-methylprop-2-enyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 767260
4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2366372
4-ethyl-5-(5-ethylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 756797
4-ethyl-5-(5-isopropylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 843022
4-butyl-3-(5-ethyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 1767302
4-butyl-3-(5-propan-2-yl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 1767613
4-butyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 1767887

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-(3-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylpropyl)-3-(3-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione (CID 843893) is 4-(2-methylpropyl)-3-(3-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3-(3-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylpropyl)-3-(3-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione is Cc1ccsc1-c1n[nH]c(=S)n1CC(C)C.
What is the InChIKey of 4-(2-methylpropyl)-3-(3-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IMWGXVPWTZIDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S2/c1-7(2)6-14-10(12-13-11(14)15)9-8(3)4-5-16-9/h4-5,7H,6H2,1-3H3,(H,13,15).
What are the key properties of 4-(2-methylpropyl)-3-(3-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione?
4-(2-methylpropyl)-3-(3-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 253.40 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-(3-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).