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

C19H20ClN5OS — CID 55482457

IUPACN-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(SCCC(=O)NCc2ccccc2Cl)nnc1-c1ccncc1
InChIInChI=1S/C19H20ClN5OS/c1-2-25-18(14-7-10-21-11-8-14)23-24-19(25)27-12-9-17(26)22-13-15-5-3-4-6-16(15)20/h3-8,10-11H,2,9,12-13H2,1H3,(H,22,26)
InChIKeyIXIFENCMGVSUEG-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.81
Rot. Bonds8

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

N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 55482457) has the molecular formula C19H20ClN5OS and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID55482457
Molecular FormulaC19H20ClN5OS
Molecular Weight401.92 g/mol
Exact Mass401.11
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(SCCC(=O)NCc2ccccc2Cl)nnc1-c1ccncc1
InChIInChI=1S/C19H20ClN5OS/c1-2-25-18(14-7-10-21-11-8-14)23-24-19(25)27-12-9-17(26)22-13-15-5-3-4-6-16(15)20/h3-8,10-11H,2,9,12-13H2,1H3,(H,22,26)
InChIKeyIXIFENCMGVSUEG-UHFFFAOYSA-N
XLogP3.81
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55418573
N-[(2-chlorophenyl)methyl]-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
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N-[(2-chlorophenyl)methyl]-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
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3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide
CID 100753435
N-carbamoyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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N-[2-(4-chlorophenoxy)ethyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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N-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 55482457) is N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCn1c(SCCC(=O)NCc2ccccc2Cl)nnc1-c1ccncc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is IXIFENCMGVSUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5OS/c1-2-25-18(14-7-10-21-11-8-14)23-24-19(25)27-12-9-17(26)22-13-15-5-3-4-6-16(15)20/h3-8,10-11H,2,9,12-13H2,1H3,(H,22,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 401.92 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 55482457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).