2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine

C16H16FN5O2S — CID 3652908

IUPAC2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine
SMILESCCS(=O)(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C16H16FN5O2S/c1-2-25(23,24)22-16(19-10-12-5-7-14(17)8-6-12)20-15(21-22)13-4-3-9-18-11-13/h3-9,11H,2,10H2,1H3,(H,19,20,21)
InChIKeyOYWQXSRNYXRLNY-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.29
Rot. Bonds6

About 2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine

2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine (PubChem CID 3652908) has the molecular formula C16H16FN5O2S and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine
PubChem CID3652908
Molecular FormulaC16H16FN5O2S
Molecular Weight361.40 g/mol
Exact Mass361.10
IUPAC Name2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine
SMILESCCS(=O)(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C16H16FN5O2S/c1-2-25(23,24)22-16(19-10-12-5-7-14(17)8-6-12)20-15(21-22)13-4-3-9-18-11-13/h3-9,11H,2,10H2,1H3,(H,19,20,21)
InChIKeyOYWQXSRNYXRLNY-UHFFFAOYSA-N
XLogP2.29
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine?
The IUPAC name of 2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine (CID 3652908) is 2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine is CCS(=O)(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine?
The InChIKey is OYWQXSRNYXRLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2S/c1-2-25(23,24)22-16(19-10-12-5-7-14(17)8-6-12)20-15(21-22)13-4-3-9-18-11-13/h3-9,11H,2,10H2,1H3,(H,19,20,21).
What are the key properties of 2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine?
2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine has a molecular weight of 361.40 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 3652908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).