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

C18H18ClFN4O2S — CID 7651655

IUPAC(2R)-N-(2-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)nnc1-c1ccoc1C
InChIInChI=1S/C18H18ClFN4O2S/c1-4-24-16(13-7-8-26-10(13)2)22-23-18(24)27-11(3)17(25)21-15-6-5-12(20)9-14(15)19/h5-9,11H,4H2,1-3H3,(H,21,25)/t11-/m1/s1
InChIKeyMCDIZKORRONTHB-LLVKDONJSA-N
MW408.89 g/mol
LogP4.78
Rot. Bonds6

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

(2R)-N-(2-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7651655) has the molecular formula C18H18ClFN4O2S and a molecular weight of 408.89 g/mol. Its IUPAC name is (2R)-N-(2-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7651655
Molecular FormulaC18H18ClFN4O2S
Molecular Weight408.89 g/mol
Exact Mass408.08
IUPAC Name(2R)-N-(2-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)nnc1-c1ccoc1C
InChIInChI=1S/C18H18ClFN4O2S/c1-4-24-16(13-7-8-26-10(13)2)22-23-18(24)27-11(3)17(25)21-15-6-5-12(20)9-14(15)19/h5-9,11H,4H2,1-3H3,(H,21,25)/t11-/m1/s1
InChIKeyMCDIZKORRONTHB-LLVKDONJSA-N
XLogP4.78
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41153880
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7298911
(2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7651738
(2S)-N-(3,4-difluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8945293
(2S)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7651687
(2R)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 8945338
(2S)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7651552
(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7651756
(2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7651483
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234496
(2S)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8881785
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9272935

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(2-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7651655) is (2R)-N-(2-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(2-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(2-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)nnc1-c1ccoc1C.
What is the InChIKey of (2R)-N-(2-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is MCDIZKORRONTHB-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18ClFN4O2S/c1-4-24-16(13-7-8-26-10(13)2)22-23-18(24)27-11(3)17(25)21-15-6-5-12(20)9-14(15)19/h5-9,11H,4H2,1-3H3,(H,21,25)/t11-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(2-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 408.89 g/mol, XLogP of 4.78, 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-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7651655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).