4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole

C17H19FN4S — CID 17303702

IUPAC4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole
SMILESCCn1c(Cc2cccn2C)nnc1SCc1cccc(F)c1
InChIInChI=1S/C17H19FN4S/c1-3-22-16(11-15-8-5-9-21(15)2)19-20-17(22)23-12-13-6-4-7-14(18)10-13/h4-10H,3,11-12H2,1-2H3
InChIKeyZPTPVQJKPMWHKR-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.66
Rot. Bonds6

About 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole

4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole (PubChem CID 17303702) has the molecular formula C17H19FN4S and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole
PubChem CID17303702
Molecular FormulaC17H19FN4S
Molecular Weight330.43 g/mol
Exact Mass330.13
IUPAC Name4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole
SMILESCCn1c(Cc2cccn2C)nnc1SCc1cccc(F)c1
InChIInChI=1S/C17H19FN4S/c1-3-22-16(11-15-8-5-9-21(15)2)19-20-17(22)23-12-13-6-4-7-14(18)10-13/h4-10H,3,11-12H2,1-2H3
InChIKeyZPTPVQJKPMWHKR-UHFFFAOYSA-N
XLogP3.66
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 126113371
2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303713
[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314009
3-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19716547
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 1005737
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
CID 28563943
N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 5199172
4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642861
[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313629

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole (CID 17303702) is 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole is CCn1c(Cc2cccn2C)nnc1SCc1cccc(F)c1.
What is the InChIKey of 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole?
The InChIKey is ZPTPVQJKPMWHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4S/c1-3-22-16(11-15-8-5-9-21(15)2)19-20-17(22)23-12-13-6-4-7-14(18)10-13/h4-10H,3,11-12H2,1-2H3.
What are the key properties of 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole?
4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole has a molecular weight of 330.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 17303702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).