N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide

C21H20Cl2N4O2S — CID 55833002

IUPACN-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(SCC(O)c3cc(Cl)ccc3Cl)nnc2C2CC2)c1
InChIInChI=1S/C21H20Cl2N4O2S/c1-12(28)24-15-3-2-4-16(10-15)27-20(13-5-6-13)25-26-21(27)30-11-19(29)17-9-14(22)7-8-18(17)23/h2-4,7-10,13,19,29H,5-6,11H2,1H3,(H,24,28)
InChIKeyAUXRAHAMDFVDKF-UHFFFAOYSA-N
MW463.39 g/mol
LogP5.24
Rot. Bonds7

About N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 55833002) has the molecular formula C21H20Cl2N4O2S and a molecular weight of 463.39 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID55833002
Molecular FormulaC21H20Cl2N4O2S
Molecular Weight463.39 g/mol
Exact Mass462.07
IUPAC NameN-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(SCC(O)c3cc(Cl)ccc3Cl)nnc2C2CC2)c1
InChIInChI=1S/C21H20Cl2N4O2S/c1-12(28)24-15-3-2-4-16(10-15)27-20(13-5-6-13)25-26-21(27)30-11-19(29)17-9-14(22)7-8-18(17)23/h2-4,7-10,13,19,29H,5-6,11H2,1H3,(H,24,28)
InChIKeyAUXRAHAMDFVDKF-UHFFFAOYSA-N
XLogP5.24
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.39
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55598366
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 46673597
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 33367434
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 33368816
N-[3-(3-cyclopropyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl)phenyl]acetamide
CID 33377214
N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 30862868
N-[3-[3-cyclopropyl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]acetamide
CID 30863025
N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33373754
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 33372841
4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 46594011
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 46593897
3-[[2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 30862925

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide (CID 55833002) is N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(SCC(O)c3cc(Cl)ccc3Cl)nnc2C2CC2)c1.
What is the InChIKey of N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is AUXRAHAMDFVDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2S/c1-12(28)24-15-3-2-4-16(10-15)27-20(13-5-6-13)25-26-21(27)30-11-19(29)17-9-14(22)7-8-18(17)23/h2-4,7-10,13,19,29H,5-6,11H2,1H3,(H,24,28).
What are the key properties of N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 463.39 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 55833002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).