[2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

C23H25FN4OS — CID 83280731

IUPAC[2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCC(C)c1nnc(SCc2ccccc2C(=O)N2CCCC2)n1-c1ccccc1F
InChIInChI=1S/C23H25FN4OS/c1-16(2)21-25-26-23(28(21)20-12-6-5-11-19(20)24)30-15-17-9-3-4-10-18(17)22(29)27-13-7-8-14-27/h3-6,9-12,16H,7-8,13-15H2,1-2H3
InChIKeyAINXBXCFPDHZIC-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.06
Rot. Bonds6

About [2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

[2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 83280731) has the molecular formula C23H25FN4OS and a molecular weight of 424.55 g/mol. Its IUPAC name is [2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID83280731
Molecular FormulaC23H25FN4OS
Molecular Weight424.55 g/mol
Exact Mass424.17
IUPAC Name[2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCC(C)c1nnc(SCc2ccccc2C(=O)N2CCCC2)n1-c1ccccc1F
InChIInChI=1S/C23H25FN4OS/c1-16(2)21-25-26-23(28(21)20-12-6-5-11-19(20)24)30-15-17-9-3-4-10-18(17)22(29)27-13-7-8-14-27/h3-6,9-12,16H,7-8,13-15H2,1-2H3
InChIKeyAINXBXCFPDHZIC-UHFFFAOYSA-N
XLogP5.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83289494
(4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
CID 83282224
[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83285364
[2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83286481
[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83290431
[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83285368
[2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 91635459
2-[[4-(2-bromophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075691
[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 83283661
methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 42798706
2-[[4-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43555898
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-(methoxymethyl)phenyl]methanone
CID 78861722

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 83280731) is [2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is CC(C)c1nnc(SCc2ccccc2C(=O)N2CCCC2)n1-c1ccccc1F.
What is the InChIKey of [2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is AINXBXCFPDHZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4OS/c1-16(2)21-25-26-23(28(21)20-12-6-5-11-19(20)24)30-15-17-9-3-4-10-18(17)22(29)27-13-7-8-14-27/h3-6,9-12,16H,7-8,13-15H2,1-2H3.
What are the key properties of [2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 424.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 83280731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).