3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one

C12H14ClN3O2S2 — CID 51141323

IUPAC3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccc(Cl)s2)n1CC1CCCO1
InChIInChI=1S/C12H14ClN3O2S2/c13-10-4-3-9(20-10)7-19-12-15-14-11(17)16(12)6-8-2-1-5-18-8/h3-4,8H,1-2,5-7H2,(H,14,17)
InChIKeyAPQRAVWOBWVQOJ-UHFFFAOYSA-N
MW331.85 g/mol
LogP2.76
Rot. Bonds5

About 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one

3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 51141323) has the molecular formula C12H14ClN3O2S2 and a molecular weight of 331.85 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID51141323
Molecular FormulaC12H14ClN3O2S2
Molecular Weight331.85 g/mol
Exact Mass331.02
IUPAC Name3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccc(Cl)s2)n1CC1CCCO1
InChIInChI=1S/C12H14ClN3O2S2/c13-10-4-3-9(20-10)7-19-12-15-14-11(17)16(12)6-8-2-1-5-18-8/h3-4,8H,1-2,5-7H2,(H,14,17)
InChIKeyAPQRAVWOBWVQOJ-UHFFFAOYSA-N
XLogP2.76
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51141447
3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 9376204
3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 139006452
3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 55323112
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
3-[3-(2-chlorophenyl)sulfanylpropylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 94737126
3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51196256
N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 78763866
3-butylsulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51216084
4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 95252684
4-[[(2R)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 95252685
3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 55664892

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one (CID 51141323) is 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2ccc(Cl)s2)n1CC1CCCO1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is APQRAVWOBWVQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S2/c13-10-4-3-9(20-10)7-19-12-15-14-11(17)16(12)6-8-2-1-5-18-8/h3-4,8H,1-2,5-7H2,(H,14,17).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 331.85 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 51141323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).