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

C9H7Br2N3S2 — CID 115390281

IUPAC4-cyclopropyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(Br)c(Br)s2)n1C1CC1
InChIInChI=1S/C9H7Br2N3S2/c10-5-3-6(16-7(5)11)8-12-13-9(15)14(8)4-1-2-4/h3-4H,1-2H2,(H,13,15)
InChIKeyNQIAKSSTFAYEHG-UHFFFAOYSA-N
MW381.12 g/mol
LogP4.53
Rot. Bonds2

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

4-cyclopropyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390281) has the molecular formula C9H7Br2N3S2 and a molecular weight of 381.12 g/mol. Its IUPAC name is 4-cyclopropyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID115390281
Molecular FormulaC9H7Br2N3S2
Molecular Weight381.12 g/mol
Exact Mass378.84
IUPAC Name4-cyclopropyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(Br)c(Br)s2)n1C1CC1
InChIInChI=1S/C9H7Br2N3S2/c10-5-3-6(16-7(5)11)8-12-13-9(15)14(8)4-1-2-4/h3-4H,1-2H2,(H,13,15)
InChIKeyNQIAKSSTFAYEHG-UHFFFAOYSA-N
XLogP4.53
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.12
LogP ≤ 54.53
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

3-(4-bromo-3-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 115390376
4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 78915210
3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113396837
3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
CID 4775402
3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113300187
4-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 4774724
3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113403034
4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115390291
4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 114033398
4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4962549
4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 79016011

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione (CID 115390281) is 4-cyclopropyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc(Br)c(Br)s2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NQIAKSSTFAYEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2N3S2/c10-5-3-6(16-7(5)11)8-12-13-9(15)14(8)4-1-2-4/h3-4H,1-2H2,(H,13,15).
What are the key properties of 4-cyclopropyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 381.12 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).