(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide

C15H13Cl2N5O2S — CID 8547388

IUPAC(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccco2)n1N)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C15H13Cl2N5O2S/c1-8(14(23)19-12-9(16)4-2-5-10(12)17)25-15-21-20-13(22(15)18)11-6-3-7-24-11/h2-8H,18H2,1H3,(H,19,23)/t8-/m0/s1
InChIKeyQYSTWEKZZNOMSK-QMMMGPOBSA-N
MW398.28 g/mol
LogP3.68
Rot. Bonds5

About (2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide

(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide (PubChem CID 8547388) has the molecular formula C15H13Cl2N5O2S and a molecular weight of 398.28 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
PubChem CID8547388
Molecular FormulaC15H13Cl2N5O2S
Molecular Weight398.28 g/mol
Exact Mass397.02
IUPAC Name(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccco2)n1N)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C15H13Cl2N5O2S/c1-8(14(23)19-12-9(16)4-2-5-10(12)17)25-15-21-20-13(22(15)18)11-6-3-7-24-11/h2-8H,18H2,1H3,(H,19,23)/t8-/m0/s1
InChIKeyQYSTWEKZZNOMSK-QMMMGPOBSA-N
XLogP3.68
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7638118
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 7638077
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 51235101
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7638114
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7273207
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235478
(2S)-N-(2,6-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8889242
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 51235113
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014707
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7273296
2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)propanamide
CID 46530223
3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 7638246

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide?
The IUPAC name of (2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide (CID 8547388) is (2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide is C[C@H](Sc1nnc(-c2ccco2)n1N)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide?
The InChIKey is QYSTWEKZZNOMSK-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13Cl2N5O2S/c1-8(14(23)19-12-9(16)4-2-5-10(12)17)25-15-21-20-13(22(15)18)11-6-3-7-24-11/h2-8H,18H2,1H3,(H,19,23)/t8-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide?
(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide has a molecular weight of 398.28 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide is sourced from PubChem (CID 8547388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).