[1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid

C17H18FN5O2S — CID 143096357

IUPAC[1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid
SMILESCC(=O)N1CC=C(c2ccc(-n3cc(CNC(=O)S)nn3)cc2F)CC1
InChIInChI=1S/C17H18FN5O2S/c1-11(24)22-6-4-12(5-7-22)15-3-2-14(8-16(15)18)23-10-13(20-21-23)9-19-17(25)26/h2-4,8,10H,5-7,9H2,1H3,(H2,19,25,26)
InChIKeyYOAIRTQYXLBKBC-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.18
Rot. Bonds4

About [1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid

[1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid (PubChem CID 143096357) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is [1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid.

Molecular Properties

Compound Name[1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid
PubChem CID143096357
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Name[1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid
SMILESCC(=O)N1CC=C(c2ccc(-n3cc(CNC(=O)S)nn3)cc2F)CC1
InChIInChI=1S/C17H18FN5O2S/c1-11(24)22-6-4-12(5-7-22)15-3-2-14(8-16(15)18)23-10-13(20-21-23)9-19-17(25)26/h2-4,8,10H,5-7,9H2,1H3,(H2,19,25,26)
InChIKeyYOAIRTQYXLBKBC-UHFFFAOYSA-N
XLogP2.18
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 143096401
O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 11360524
N-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide
CID 143096410
N-[[1-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide
CID 10215714
N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide
CID 20810185
N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide
CID 142971907
1-[4-(2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 59326965
1-acetyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]piperidine-4-carboxamide
CID 121195903
O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 11396422
methyl 2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoacetate
CID 70117574
4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 177154955
N-[[(5S)-3-[3-fluoro-4-[1-(thiophene-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11236107

Frequently Asked Questions

What is the IUPAC name of [1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid?
The IUPAC name of [1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid (CID 143096357) is [1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid.
What is the SMILES notation for [1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid?
The canonical SMILES for [1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid is CC(=O)N1CC=C(c2ccc(-n3cc(CNC(=O)S)nn3)cc2F)CC1.
What is the InChIKey of [1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid?
The InChIKey is YOAIRTQYXLBKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c1-11(24)22-6-4-12(5-7-22)15-3-2-14(8-16(15)18)23-10-13(20-21-23)9-19-17(25)26/h2-4,8,10H,5-7,9H2,1H3,(H2,19,25,26).
What are the key properties of [1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid?
[1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid has a molecular weight of 375.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid is sourced from PubChem (CID 143096357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).