4-methyl-3-(3-pyrrol-1-ylthiophen-2-yl)-1H-1,2,4-triazole-5-thione

C11H10N4S2 — CID 30772664

IUPAC4-methyl-3-(3-pyrrol-1-ylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2sccc2-n2cccc2)n[nH]c1=S
InChIInChI=1S/C11H10N4S2/c1-14-10(12-13-11(14)16)9-8(4-7-17-9)15-5-2-3-6-15/h2-7H,1H3,(H,13,16)
InChIKeyMRMNFCIWDFAJAL-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.00
Rot. Bonds2

About 4-methyl-3-(3-pyrrol-1-ylthiophen-2-yl)-1H-1,2,4-triazole-5-thione

4-methyl-3-(3-pyrrol-1-ylthiophen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 30772664) has the molecular formula C11H10N4S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 4-methyl-3-(3-pyrrol-1-ylthiophen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(3-pyrrol-1-ylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID30772664
Molecular FormulaC11H10N4S2
Molecular Weight262.36 g/mol
Exact Mass262.03
IUPAC Name4-methyl-3-(3-pyrrol-1-ylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2sccc2-n2cccc2)n[nH]c1=S
InChIInChI=1S/C11H10N4S2/c1-14-10(12-13-11(14)16)9-8(4-7-17-9)15-5-2-3-6-15/h2-7H,1H3,(H,13,16)
InChIKeyMRMNFCIWDFAJAL-UHFFFAOYSA-N
XLogP3.00
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-pyrrol-1-ylthiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(3-pyrrol-1-ylthiophen-2-yl)-1H-1,2,4-triazole-5-thione (CID 30772664) is 4-methyl-3-(3-pyrrol-1-ylthiophen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(3-pyrrol-1-ylthiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(3-pyrrol-1-ylthiophen-2-yl)-1H-1,2,4-triazole-5-thione is Cn1c(-c2sccc2-n2cccc2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(3-pyrrol-1-ylthiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MRMNFCIWDFAJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S2/c1-14-10(12-13-11(14)16)9-8(4-7-17-9)15-5-2-3-6-15/h2-7H,1H3,(H,13,16).
What are the key properties of 4-methyl-3-(3-pyrrol-1-ylthiophen-2-yl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(3-pyrrol-1-ylthiophen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 262.36 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-pyrrol-1-ylthiophen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 30772664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).