(2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

C17H21Cl2N5O2S — CID 41101706

IUPAC(2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccc(Cl)cc2Cl)n1CC(C)C
InChIInChI=1S/C17H21Cl2N5O2S/c1-9(2)8-24-14(12-6-5-11(18)7-13(12)19)22-23-17(24)27-10(3)15(25)21-16(26)20-4/h5-7,9-10H,8H2,1-4H3,(H2,20,21,25,26)/t10-/m0/s1
InChIKeyCZUSXVRMTMHMKE-JTQLQIEISA-N
MW430.36 g/mol
LogP3.84
Rot. Bonds6

About (2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

(2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 41101706) has the molecular formula C17H21Cl2N5O2S and a molecular weight of 430.36 g/mol. Its IUPAC name is (2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID41101706
Molecular FormulaC17H21Cl2N5O2S
Molecular Weight430.36 g/mol
Exact Mass429.08
IUPAC Name(2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccc(Cl)cc2Cl)n1CC(C)C
InChIInChI=1S/C17H21Cl2N5O2S/c1-9(2)8-24-14(12-6-5-11(18)7-13(12)19)22-23-17(24)27-10(3)15(25)21-16(26)20-4/h5-7,9-10H,8H2,1-4H3,(H2,20,21,25,26)/t10-/m0/s1
InChIKeyCZUSXVRMTMHMKE-JTQLQIEISA-N
XLogP3.84
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 41019949
N-carbamoyl-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7363263
(2S)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7724136
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7690442
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7483681
[(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7725822
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 46618263
N'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
CID 24637297
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 55419114
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4815371
(2R)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 7183735
(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 40799770

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (CID 41101706) is (2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccc(Cl)cc2Cl)n1CC(C)C.
What is the InChIKey of (2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is CZUSXVRMTMHMKE-JTQLQIEISA-N. The full InChI is InChI=1S/C17H21Cl2N5O2S/c1-9(2)8-24-14(12-6-5-11(18)7-13(12)19)22-23-17(24)27-10(3)15(25)21-16(26)20-4/h5-7,9-10H,8H2,1-4H3,(H2,20,21,25,26)/t10-/m0/s1.
What are the key properties of (2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
(2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 430.36 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 41101706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).