(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide

C19H18Cl3N5OS — CID 41215772

IUPAC(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl3N5OS/c1-10(13-8-7-12(20)9-16(13)22)24-18(28)11(2)29-19-26-25-17(27(19)23)14-5-3-4-6-15(14)21/h3-11H,23H2,1-2H3,(H,24,28)/t10-,11+/m0/s1
InChIKeyZCVGUUUXLKIDBP-WDEREUQCSA-N
MW470.81 g/mol
LogP4.98
Rot. Bonds6

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

(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide (PubChem CID 41215772) has the molecular formula C19H18Cl3N5OS and a molecular weight of 470.81 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
PubChem CID41215772
Molecular FormulaC19H18Cl3N5OS
Molecular Weight470.81 g/mol
Exact Mass469.03
IUPAC Name(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl3N5OS/c1-10(13-8-7-12(20)9-16(13)22)24-18(28)11(2)29-19-26-25-17(27(19)23)14-5-3-4-6-15(14)21/h3-11H,23H2,1-2H3,(H,24,28)/t10-,11+/m0/s1
InChIKeyZCVGUUUXLKIDBP-WDEREUQCSA-N
XLogP4.98
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.81
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 9273060
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7269814
N-[1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 42977519
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 7558402
N-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112783514
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 7977944
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 78457593
(2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 7269820
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 46618263
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41190269
N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977598
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7352485

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide (CID 41215772) is (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide is C[C@H](NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1N)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide?
The InChIKey is ZCVGUUUXLKIDBP-WDEREUQCSA-N. The full InChI is InChI=1S/C19H18Cl3N5OS/c1-10(13-8-7-12(20)9-16(13)22)24-18(28)11(2)29-19-26-25-17(27(19)23)14-5-3-4-6-15(14)21/h3-11H,23H2,1-2H3,(H,24,28)/t10-,11+/m0/s1.
What are the key properties of (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide?
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide has a molecular weight of 470.81 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide is sourced from PubChem (CID 41215772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).