3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole

C18H21N3O2S — CID 19726435

IUPAC3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(-c3ccoc3C)n2C(C)C)c1
InChIInChI=1S/C18H21N3O2S/c1-12(2)21-17(16-8-9-23-13(16)3)19-20-18(21)24-11-14-6-5-7-15(10-14)22-4/h5-10,12H,11H2,1-4H3
InChIKeyUTJJDDPGILODCJ-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.73
Rot. Bonds6

About 3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole

3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 19726435) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole
PubChem CID19726435
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(-c3ccoc3C)n2C(C)C)c1
InChIInChI=1S/C18H21N3O2S/c1-12(2)21-17(16-8-9-23-13(16)3)19-20-18(21)24-11-14-6-5-7-15(10-14)22-4/h5-10,12H,11H2,1-4H3
InChIKeyUTJJDDPGILODCJ-UHFFFAOYSA-N
XLogP4.73
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 19726429
3-(2-methylfuran-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 51141220
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 16577355
3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19724445
4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 2046039
N-(3-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213724
4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7823587
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726198
3-(2-methylfuran-3-yl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 35168947
N-(3-chlorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19726489
3-[1-(3,5-dimethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19637146
3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19728139

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole (CID 19726435) is 3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole is COc1cccc(CSc2nnc(-c3ccoc3C)n2C(C)C)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is UTJJDDPGILODCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12(2)21-17(16-8-9-23-13(16)3)19-20-18(21)24-11-14-6-5-7-15(10-14)22-4/h5-10,12H,11H2,1-4H3.
What are the key properties of 3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole?
3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 343.45 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 19726435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).