6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione

C9H11N5S — CID 106475187

IUPAC6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(-c2ncn[nH]2)[nH]1
InChIInChI=1S/C9H11N5S/c1-2-3-6-4-7(15)13-9(12-6)8-10-5-11-14-8/h4-5H,2-3H2,1H3,(H,10,11,14)(H,12,13,15)
InChIKeyPPFHAKUZOBXKOK-UHFFFAOYSA-N
MW221.29 g/mol
LogP1.88
Rot. Bonds3

About 6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione

6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione (PubChem CID 106475187) has the molecular formula C9H11N5S and a molecular weight of 221.29 g/mol. Its IUPAC name is 6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione
PubChem CID106475187
Molecular FormulaC9H11N5S
Molecular Weight221.29 g/mol
Exact Mass221.07
IUPAC Name6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(-c2ncn[nH]2)[nH]1
InChIInChI=1S/C9H11N5S/c1-2-3-6-4-7(15)13-9(12-6)8-10-5-11-14-8/h4-5H,2-3H2,1H3,(H,10,11,14)(H,12,13,15)
InChIKeyPPFHAKUZOBXKOK-UHFFFAOYSA-N
XLogP1.88
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 94076925
2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione
CID 106475233
2-(furan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475077
2-(3-fluoro-5-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475058
2-(4-fluoro-3-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475223
2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 94076991
6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
CID 136696563
5,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione
CID 106476719
2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475286
2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione
CID 106475093
2-(1H-imidazol-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 136700027
2-(azepan-1-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475069

Frequently Asked Questions

What is the IUPAC name of 6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione (CID 106475187) is 6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(-c2ncn[nH]2)[nH]1.
What is the InChIKey of 6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione?
The InChIKey is PPFHAKUZOBXKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5S/c1-2-3-6-4-7(15)13-9(12-6)8-10-5-11-14-8/h4-5H,2-3H2,1H3,(H,10,11,14)(H,12,13,15).
What are the key properties of 6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione?
6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione has a molecular weight of 221.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).