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

C13H13N5S2 — CID 82422652

IUPAC4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2cnc(-c3cccnc3)s2)n[nH]c1=S
InChIInChI=1S/C13H13N5S2/c1-2-6-18-11(16-17-13(18)19)10-8-15-12(20-10)9-4-3-5-14-7-9/h3-5,7-8H,2,6H2,1H3,(H,17,19)
InChIKeyVRRAXTYEUFTRLJ-UHFFFAOYSA-N
MW303.42 g/mol
LogP3.54
Rot. Bonds4

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

4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 82422652) has the molecular formula C13H13N5S2 and a molecular weight of 303.42 g/mol. Its IUPAC name is 4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID82422652
Molecular FormulaC13H13N5S2
Molecular Weight303.42 g/mol
Exact Mass303.06
IUPAC Name4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2cnc(-c3cccnc3)s2)n[nH]c1=S
InChIInChI=1S/C13H13N5S2/c1-2-6-18-11(16-17-13(18)19)10-8-15-12(20-10)9-4-3-5-14-7-9/h3-5,7-8H,2,6H2,1H3,(H,17,19)
InChIKeyVRRAXTYEUFTRLJ-UHFFFAOYSA-N
XLogP3.54
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 43154572
4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82424692
4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 115389734
5-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-2-pyridin-3-yl-1,3-thiazole
CID 123365126
4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 61461204
3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione
CID 60913610
4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 106033855
4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 60920970
5-pyridin-2-yl-2-pyridin-3-yl-1,3-thiazole
CID 71226275
3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389728
4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389712

Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 82422652) is 4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione is CCCn1c(-c2cnc(-c3cccnc3)s2)n[nH]c1=S.
What is the InChIKey of 4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VRRAXTYEUFTRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S2/c1-2-6-18-11(16-17-13(18)19)10-8-15-12(20-10)9-4-3-5-14-7-9/h3-5,7-8H,2,6H2,1H3,(H,17,19).
What are the key properties of 4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 303.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82422652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).