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

C9H9Br2N3S2 — CID 4775498

IUPAC3-(4,5-dibromothiophen-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2cc(Br)c(Br)s2)n[nH]c1=S
InChIInChI=1S/C9H9Br2N3S2/c1-2-3-14-8(12-13-9(14)15)6-4-5(10)7(11)16-6/h4H,2-3H2,1H3,(H,13,15)
InChIKeyJMKPOYVJILQULY-UHFFFAOYSA-N
MW383.13 g/mol
LogP4.60
Rot. Bonds3

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

3-(4,5-dibromothiophen-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 4775498) has the molecular formula C9H9Br2N3S2 and a molecular weight of 383.13 g/mol. Its IUPAC name is 3-(4,5-dibromothiophen-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4,5-dibromothiophen-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID4775498
Molecular FormulaC9H9Br2N3S2
Molecular Weight383.13 g/mol
Exact Mass380.86
IUPAC Name3-(4,5-dibromothiophen-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2cc(Br)c(Br)s2)n[nH]c1=S
InChIInChI=1S/C9H9Br2N3S2/c1-2-3-14-8(12-13-9(14)15)6-4-5(10)7(11)16-6/h4H,2-3H2,1H3,(H,13,15)
InChIKeyJMKPOYVJILQULY-UHFFFAOYSA-N
XLogP4.60
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.13
LogP ≤ 54.60
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-(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-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol
CID 736525
4-(Prop-2-en-1-yl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 706132
3-(5-bromothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 18935453
4-amino-5-(5-bromo-2-thienyl)-4H-1,2,4-triazole-3-thiol
CID 43149291
4-propyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol
CID 5006585
4-butyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073824
4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 67070783
4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 166044471
4-[(5-Bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole
CID 170562370
4-isopropyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol
CID 3765939

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dibromothiophen-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4,5-dibromothiophen-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 4775498) is 3-(4,5-dibromothiophen-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4,5-dibromothiophen-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4,5-dibromothiophen-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(-c2cc(Br)c(Br)s2)n[nH]c1=S.
What is the InChIKey of 3-(4,5-dibromothiophen-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JMKPOYVJILQULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2N3S2/c1-2-3-14-8(12-13-9(14)15)6-4-5(10)7(11)16-6/h4H,2-3H2,1H3,(H,13,15).
What are the key properties of 3-(4,5-dibromothiophen-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(4,5-dibromothiophen-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 383.13 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dibromothiophen-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).