2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione

C20H21FN4S2 — CID 9322749

IUPAC2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccccc2F)nn(CN2CCc3sccc3[C@H]2C2CC2)c1=S
InChIInChI=1S/C20H21FN4S2/c1-23-19(14-4-2-3-5-16(14)21)22-25(20(23)26)12-24-10-8-17-15(9-11-27-17)18(24)13-6-7-13/h2-5,9,11,13,18H,6-8,10,12H2,1H3/t18-/m1/s1
InChIKeyGGCRQCDBAMMSKI-GOSISDBHSA-N
MW400.55 g/mol
LogP4.79
Rot. Bonds4

About 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione

2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione (PubChem CID 9322749) has the molecular formula C20H21FN4S2 and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione
PubChem CID9322749
Molecular FormulaC20H21FN4S2
Molecular Weight400.55 g/mol
Exact Mass400.12
IUPAC Name2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccccc2F)nn(CN2CCc3sccc3[C@H]2C2CC2)c1=S
InChIInChI=1S/C20H21FN4S2/c1-23-19(14-4-2-3-5-16(14)21)22-25(20(23)26)12-24-10-8-17-15(9-11-27-17)18(24)13-6-7-13/h2-5,9,11,13,18H,6-8,10,12H2,1H3/t18-/m1/s1
InChIKeyGGCRQCDBAMMSKI-GOSISDBHSA-N
XLogP4.79
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione with MolForge

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Related Compounds

2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 9322950
4-methyl-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9321608
4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 26031682
(4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 9322779
2-[2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]isoindole-1,3-dione
CID 9001867
5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 35946899
5-(2-chlorophenyl)-2-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9322986
methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233221
methyl (2S)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233214
4-cyclopropyl-2-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 9320668
methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 11938075
(4S)-4-cyclopropyl-5-(2-methoxyethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 95811319

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione (CID 9322749) is 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione is Cn1c(-c2ccccc2F)nn(CN2CCc3sccc3[C@H]2C2CC2)c1=S.
What is the InChIKey of 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is GGCRQCDBAMMSKI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21FN4S2/c1-23-19(14-4-2-3-5-16(14)21)22-25(20(23)26)12-24-10-8-17-15(9-11-27-17)18(24)13-6-7-13/h2-5,9,11,13,18H,6-8,10,12H2,1H3/t18-/m1/s1.
What are the key properties of 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione?
2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 400.55 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9322749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).