1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone

C15H13N3O2S — CID 977151

IUPAC1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone
SMILESCSc1nc(-c2ccco2)nn1C(=O)Cc1ccccc1
InChIInChI=1S/C15H13N3O2S/c1-21-15-16-14(12-8-5-9-20-12)17-18(15)13(19)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeySPTSXIQDHMOIOD-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.14
Rot. Bonds4

About 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone

1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone (PubChem CID 977151) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone
PubChem CID977151
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone
SMILESCSc1nc(-c2ccco2)nn1C(=O)Cc1ccccc1
InChIInChI=1S/C15H13N3O2S/c1-21-15-16-14(12-8-5-9-20-12)17-18(15)13(19)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeySPTSXIQDHMOIOD-UHFFFAOYSA-N
XLogP3.14
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone
CID 976349
1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone
CID 23612749
3-(furan-2-yl)-1,5-bis(methylsulfanyl)-1,2,4-triazole
CID 175630714
1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one
CID 828558
1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone
CID 757187
2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone
CID 46263824
[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 71253575
[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone
CID 71253318
1-[3-(furan-2-yl)-5-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
CID 23612819
[3-(furan-2-yl)-5-(pyridin-3-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
CID 53491871
N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 18159501
1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
CID 3903946

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone (CID 977151) is 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone is CSc1nc(-c2ccco2)nn1C(=O)Cc1ccccc1.
What is the InChIKey of 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone?
The InChIKey is SPTSXIQDHMOIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-21-15-16-14(12-8-5-9-20-12)17-18(15)13(19)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3.
What are the key properties of 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone?
1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone has a molecular weight of 299.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 977151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).