(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H18ClFN4O2S — CID 41153880

IUPAC(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C22H18ClFN4O2S/c1-13-17(10-11-30-13)20-26-27-22(28(20)16-6-4-3-5-7-16)31-14(2)21(29)25-19-9-8-15(24)12-18(19)23/h3-12,14H,1-2H3,(H,25,29)/t14-/m1/s1
InChIKeyIIPWBERQZLTWRP-CQSZACIVSA-N
MW456.93 g/mol
LogP5.75
Rot. Bonds6

About (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 41153880) has the molecular formula C22H18ClFN4O2S and a molecular weight of 456.93 g/mol. Its IUPAC name is (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID41153880
Molecular FormulaC22H18ClFN4O2S
Molecular Weight456.93 g/mol
Exact Mass456.08
IUPAC Name(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C22H18ClFN4O2S/c1-13-17(10-11-30-13)20-26-27-22(28(20)16-6-4-3-5-7-16)31-14(2)21(29)25-19-9-8-15(24)12-18(19)23/h3-12,14H,1-2H3,(H,25,29)/t14-/m1/s1
InChIKeyIIPWBERQZLTWRP-CQSZACIVSA-N
XLogP5.75
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(2-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7651655
N-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46674939
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46811185
(2R)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9457116
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24651668
N-cyclopropyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18080317
(2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 7955087
N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974258
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40967916
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9272935
(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7421035
N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 18080429

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 41153880) is (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)n1-c1ccccc1.
What is the InChIKey of (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is IIPWBERQZLTWRP-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18ClFN4O2S/c1-13-17(10-11-30-13)20-26-27-22(28(20)16-6-4-3-5-7-16)31-14(2)21(29)25-19-9-8-15(24)12-18(19)23/h3-12,14H,1-2H3,(H,25,29)/t14-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 456.93 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 41153880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).