N-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H21ClN4OS — CID 112777066

IUPACN-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)NCc2ccccc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C20H21ClN4OS/c1-3-25-18(16-10-7-11-17(21)12-16)23-24-20(25)27-14(2)19(26)22-13-15-8-5-4-6-9-15/h4-12,14H,3,13H2,1-2H3,(H,22,26)
InChIKeyXFLHPQZMYGUCQH-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.42
Rot. Bonds7

About N-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 112777066) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is N-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID112777066
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC NameN-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)NCc2ccccc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C20H21ClN4OS/c1-3-25-18(16-10-7-11-17(21)12-16)23-24-20(25)27-14(2)19(26)22-13-15-8-5-4-6-9-15/h4-12,14H,3,13H2,1-2H3,(H,22,26)
InChIKeyXFLHPQZMYGUCQH-UHFFFAOYSA-N
XLogP4.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7724136
N-(benzylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46672207
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739783
(2R)-N-(3-chlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1164217
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55418573
(2S)-N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739831
(2R)-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8882449
2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 3168801
(2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7169852
N-benzyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 43017997
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782024
(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739893

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 112777066) is N-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCn1c(SC(C)C(=O)NCc2ccccc2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of N-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is XFLHPQZMYGUCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-3-25-18(16-10-7-11-17(21)12-16)23-24-20(25)27-14(2)19(26)22-13-15-8-5-4-6-9-15/h4-12,14H,3,13H2,1-2H3,(H,22,26).
What are the key properties of N-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 400.94 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 112777066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).