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

C19H17Cl2FN4OS — CID 112770622

IUPACN-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(F)cc1
InChIInChI=1S/C19H17Cl2FN4OS/c1-3-26-17(12-7-9-13(22)10-8-12)24-25-19(26)28-11(2)18(27)23-15-6-4-5-14(20)16(15)21/h4-11H,3H2,1-2H3,(H,23,27)
InChIKeyAUGQHFAJWMYULM-UHFFFAOYSA-N
MW439.34 g/mol
LogP5.53
Rot. Bonds6

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

N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 112770622) has the molecular formula C19H17Cl2FN4OS and a molecular weight of 439.34 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID112770622
Molecular FormulaC19H17Cl2FN4OS
Molecular Weight439.34 g/mol
Exact Mass438.05
IUPAC NameN-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(F)cc1
InChIInChI=1S/C19H17Cl2FN4OS/c1-3-26-17(12-7-9-13(22)10-8-12)24-25-19(26)28-11(2)18(27)23-15-6-4-5-14(20)16(15)21/h4-11H,3H2,1-2H3,(H,23,27)
InChIKeyAUGQHFAJWMYULM-UHFFFAOYSA-N
XLogP5.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 2615962
N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729647
N-(3-chlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112770620
N-(2,3-dichlorophenyl)-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112770653
(2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8851959
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7298911
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7298868
N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78655227
(2S)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7624110
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 78547050
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 16506696
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 55418652

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 112770622) is N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCn1c(SC(C)C(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(F)cc1.
What is the InChIKey of N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is AUGQHFAJWMYULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4OS/c1-3-26-17(12-7-9-13(22)10-8-12)24-25-19(26)28-11(2)18(27)23-15-6-4-5-14(20)16(15)21/h4-11H,3H2,1-2H3,(H,23,27).
What are the key properties of N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 439.34 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 112770622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).