3-[5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole

C18H19FN4OS — CID 99937019

IUPAC3-[5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
SMILESCn1cnnc1Sc1ccc(CN2CCC[C@H]2c2ccc(F)cc2)o1
InChIInChI=1S/C18H19FN4OS/c1-22-12-20-21-18(22)25-17-9-8-15(24-17)11-23-10-2-3-16(23)13-4-6-14(19)7-5-13/h4-9,12,16H,2-3,10-11H2,1H3/t16-/m0/s1
InChIKeyPLKQAZCUJZPWOK-INIZCTEOSA-N
MW358.44 g/mol
LogP4.04
Rot. Bonds5

About 3-[5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole

3-[5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole (PubChem CID 99937019) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
PubChem CID99937019
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC Name3-[5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
SMILESCn1cnnc1Sc1ccc(CN2CCC[C@H]2c2ccc(F)cc2)o1
InChIInChI=1S/C18H19FN4OS/c1-22-12-20-21-18(22)25-17-9-8-15(24-17)11-23-10-2-3-16(23)13-4-6-14(19)7-5-13/h4-9,12,16H,2-3,10-11H2,1H3/t16-/m0/s1
InChIKeyPLKQAZCUJZPWOK-INIZCTEOSA-N
XLogP4.04
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole (CID 99937019) is 3-[5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole is Cn1cnnc1Sc1ccc(CN2CCC[C@H]2c2ccc(F)cc2)o1.
What is the InChIKey of 3-[5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole?
The InChIKey is PLKQAZCUJZPWOK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-22-12-20-21-18(22)25-17-9-8-15(24-17)11-23-10-2-3-16(23)13-4-6-14(19)7-5-13/h4-9,12,16H,2-3,10-11H2,1H3/t16-/m0/s1.
What are the key properties of 3-[5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole?
3-[5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole has a molecular weight of 358.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 99937019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).