3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

C9H13N5OS — CID 18166645

IUPAC3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCc1nc(SCc2nc(C)no2)n[nH]1
InChIInChI=1S/C9H13N5OS/c1-3-4-7-11-9(13-12-7)16-5-8-10-6(2)14-15-8/h3-5H2,1-2H3,(H,11,12,13)
InChIKeyMBFCMWLJIXJXPZ-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.74
Rot. Bonds5

About 3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 18166645) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID18166645
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCc1nc(SCc2nc(C)no2)n[nH]1
InChIInChI=1S/C9H13N5OS/c1-3-4-7-11-9(13-12-7)16-5-8-10-6(2)14-15-8/h3-5H2,1-2H3,(H,11,12,13)
InChIKeyMBFCMWLJIXJXPZ-UHFFFAOYSA-N
XLogP1.74
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

5-tert-butyl-3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 40011373
3-[(3-Tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 31529786
3-[[3-(2-Methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 33257500
3-[(5-Tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 35358602
3-[(3-Propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 36308224
3-[(3-Propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 36681115
3-[[5-(2-Methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 37934557
3-[1-(3-Propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 46567529
3-[1-(3-Ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 47148375
3-[1-(3-Methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 133819966
3-[1-(3-Tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 133903898
3-butyl-5-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24651637

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 18166645) is 3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is CCCc1nc(SCc2nc(C)no2)n[nH]1.
What is the InChIKey of 3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is MBFCMWLJIXJXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-3-4-7-11-9(13-12-7)16-5-8-10-6(2)14-15-8/h3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 239.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 18166645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).