4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole

C19H21N3O2S2 — CID 40657330

IUPAC4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1ccc(C)cc1-n1c(SC[C@@H]2CCCO2)nnc1-c1cccs1
InChIInChI=1S/C19H21N3O2S2/c1-13-7-8-16(23-2)15(11-13)22-18(17-6-4-10-25-17)20-21-19(22)26-12-14-5-3-9-24-14/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3/t14-/m0/s1
InChIKeyBPJFYPVNMZRIAX-AWEZNQCLSA-N
MW387.53 g/mol
LogP4.58
Rot. Bonds6

About 4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole

4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 40657330) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
PubChem CID40657330
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1ccc(C)cc1-n1c(SC[C@@H]2CCCO2)nnc1-c1cccs1
InChIInChI=1S/C19H21N3O2S2/c1-13-7-8-16(23-2)15(11-13)22-18(17-6-4-10-25-17)20-21-19(22)26-12-14-5-3-9-24-14/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3/t14-/m0/s1
InChIKeyBPJFYPVNMZRIAX-AWEZNQCLSA-N
XLogP4.58
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole with MolForge

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Related Compounds

3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2400065
3-(oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170
4-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112776681
4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
CID 3915883
1-(2-methoxy-5-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)tetrazole
CID 2997968
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 7857552
(2R)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40937982
(2S)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40937981
1-(2,4-dimethylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55317794
3-(2-methoxy-5-methylphenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 2609669
methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 4791135

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (CID 40657330) is 4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is COc1ccc(C)cc1-n1c(SC[C@@H]2CCCO2)nnc1-c1cccs1.
What is the InChIKey of 4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is BPJFYPVNMZRIAX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-13-7-8-16(23-2)15(11-13)22-18(17-6-4-10-25-17)20-21-19(22)26-12-14-5-3-9-24-14/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 387.53 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 40657330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).