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

C18H24ClN5O2S — CID 35625178

IUPACN-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(SCCC(=O)NCc2ccccc2Cl)nnc1N1CCOCC1
InChIInChI=1S/C18H24ClN5O2S/c1-2-24-17(23-8-10-26-11-9-23)21-22-18(24)27-12-7-16(25)20-13-14-5-3-4-6-15(14)19/h3-6H,2,7-13H2,1H3,(H,20,25)
InChIKeyLAQNCXZLPXZCSP-UHFFFAOYSA-N
MW409.94 g/mol
LogP2.59
Rot. Bonds8

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

N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 35625178) has the molecular formula C18H24ClN5O2S and a molecular weight of 409.94 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID35625178
Molecular FormulaC18H24ClN5O2S
Molecular Weight409.94 g/mol
Exact Mass409.13
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(SCCC(=O)NCc2ccccc2Cl)nnc1N1CCOCC1
InChIInChI=1S/C18H24ClN5O2S/c1-2-24-17(23-8-10-26-11-9-23)21-22-18(24)27-12-7-16(25)20-13-14-5-3-4-6-15(14)19/h3-6H,2,7-13H2,1H3,(H,20,25)
InChIKeyLAQNCXZLPXZCSP-UHFFFAOYSA-N
XLogP2.59
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 35625178) is N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCn1c(SCCC(=O)NCc2ccccc2Cl)nnc1N1CCOCC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is LAQNCXZLPXZCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2S/c1-2-24-17(23-8-10-26-11-9-23)21-22-18(24)27-12-7-16(25)20-13-14-5-3-4-6-15(14)19/h3-6H,2,7-13H2,1H3,(H,20,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 409.94 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 35625178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).