3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole

C12H15N3OS2 — CID 94192131

IUPAC3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
SMILESc1csc(Cc2nc(SC[C@H]3CCCO3)n[nH]2)c1
InChIInChI=1S/C12H15N3OS2/c1-3-9(16-5-1)8-18-12-13-11(14-15-12)7-10-4-2-6-17-10/h2,4,6,9H,1,3,5,7-8H2,(H,13,14,15)/t9-/m1/s1
InChIKeyNXTUYZVMBOOSFI-SECBINFHSA-N
MW281.41 g/mol
LogP2.73
Rot. Bonds5

About 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole

3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole (PubChem CID 94192131) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
PubChem CID94192131
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
SMILESc1csc(Cc2nc(SC[C@H]3CCCO3)n[nH]2)c1
InChIInChI=1S/C12H15N3OS2/c1-3-9(16-5-1)8-18-12-13-11(14-15-12)7-10-4-2-6-17-10/h2,4,6,9H,1,3,5,7-8H2,(H,13,14,15)/t9-/m1/s1
InChIKeyNXTUYZVMBOOSFI-SECBINFHSA-N
XLogP2.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxolan-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 4257341
2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607216
3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 18278341
5-[2-(oxolan-2-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 65155343
3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 16607630
N-cycloheptyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18144417
5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 47096485
N-[[(2S)-oxolan-2-yl]methyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9266565
5-(oxolan-2-ylmethylsulfanyl)-2H-tetrazole
CID 130639077
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607403
N-(3-methyl-1,2-oxazol-5-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18145455
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 87019323

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole (CID 94192131) is 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole is c1csc(Cc2nc(SC[C@H]3CCCO3)n[nH]2)c1.
What is the InChIKey of 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole?
The InChIKey is NXTUYZVMBOOSFI-SECBINFHSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-3-9(16-5-1)8-18-12-13-11(14-15-12)7-10-4-2-6-17-10/h2,4,6,9H,1,3,5,7-8H2,(H,13,14,15)/t9-/m1/s1.
What are the key properties of 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole?
3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole has a molecular weight of 281.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 94192131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).