2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide

C15H18FN5O3S — CID 72853376

IUPAC2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide
SMILESCS(=O)(=O)N1CCC[C@H]1c1nc(CC(N)=O)nn1-c1ccccc1F
InChIInChI=1S/C15H18FN5O3S/c1-25(23,24)20-8-4-7-12(20)15-18-14(9-13(17)22)19-21(15)11-6-3-2-5-10(11)16/h2-3,5-6,12H,4,7-9H2,1H3,(H2,17,22)/t12-/m0/s1
InChIKeyIDJFCRKIWOYAJO-LBPRGKRZSA-N
MW367.41 g/mol
LogP0.53
Rot. Bonds5

About 2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide

2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 72853376) has the molecular formula C15H18FN5O3S and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide
PubChem CID72853376
Molecular FormulaC15H18FN5O3S
Molecular Weight367.41 g/mol
Exact Mass367.11
IUPAC Name2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide
SMILESCS(=O)(=O)N1CCC[C@H]1c1nc(CC(N)=O)nn1-c1ccccc1F
InChIInChI=1S/C15H18FN5O3S/c1-25(23,24)20-8-4-7-12(20)15-18-14(9-13(17)22)19-21(15)11-6-3-2-5-10(11)16/h2-3,5-6,12H,4,7-9H2,1H3,(H2,17,22)/t12-/m0/s1
InChIKeyIDJFCRKIWOYAJO-LBPRGKRZSA-N
XLogP0.53
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid
CID 72851945
1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
CID 50974556
(2R)-2-(2-fluorophenyl)-1-methylsulfonylpyrrolidine
CID 51694778
(2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
CID 72843936
1-[1-(2-fluorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxamide
CID 110676727
3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide
CID 95826563
3-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)quinazolin-4-one
CID 126949306
3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 119423489
[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42702670
3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid
CID 124969408
2-[4-[2-(2-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide
CID 50968658
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119633234

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide (CID 72853376) is 2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide is CS(=O)(=O)N1CCC[C@H]1c1nc(CC(N)=O)nn1-c1ccccc1F.
What is the InChIKey of 2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is IDJFCRKIWOYAJO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18FN5O3S/c1-25(23,24)20-8-4-7-12(20)15-18-14(9-13(17)22)19-21(15)11-6-3-2-5-10(11)16/h2-3,5-6,12H,4,7-9H2,1H3,(H2,17,22)/t12-/m0/s1.
What are the key properties of 2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide?
2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 367.41 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 72853376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).