4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione

C12H18N4OS — CID 79242441

IUPAC4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1C(C)c1c(C)noc1C
InChIInChI=1S/C12H18N4OS/c1-5-6-10-13-14-12(18)16(10)8(3)11-7(2)15-17-9(11)4/h8H,5-6H2,1-4H3,(H,14,18)
InChIKeyGSEIDAQUVKAJBB-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.11
Rot. Bonds4

About 4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione

4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 79242441) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID79242441
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1C(C)c1c(C)noc1C
InChIInChI=1S/C12H18N4OS/c1-5-6-10-13-14-12(18)16(10)8(3)11-7(2)15-17-9(11)4/h8H,5-6H2,1-4H3,(H,14,18)
InChIKeyGSEIDAQUVKAJBB-UHFFFAOYSA-N
XLogP3.11
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

1-[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]-3-methylthiourea
CID 20557573
4-amino-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 23006484
4-amino-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazole-3-thiol
CID 23006492
6-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912634
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-3-propylthiourea
CID 47950185
1-Butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea
CID 47950224
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-3-propan-2-ylthiourea
CID 47950250
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 50955630
3-Cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylthiourea
CID 75414432
7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 79233740
1-(3,5-Dimethyl-1,2-oxazol-4-yl)ethylthiourea
CID 79237486
(3,5-Dimethyl-1,2-oxazol-4-yl)methylthiourea
CID 79237487

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione (CID 79242441) is 4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1C(C)c1c(C)noc1C.
What is the InChIKey of 4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GSEIDAQUVKAJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-5-6-10-13-14-12(18)16(10)8(3)11-7(2)15-17-9(11)4/h8H,5-6H2,1-4H3,(H,14,18).
What are the key properties of 4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 266.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79242441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).