N,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C22H26N4OS — CID 18134270

IUPACN,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCc1nc(SC(C)C(=O)N(Cc2ccccc2)Cc2ccccc2)n[nH]1
InChIInChI=1S/C22H26N4OS/c1-3-10-20-23-22(25-24-20)28-17(2)21(27)26(15-18-11-6-4-7-12-18)16-19-13-8-5-9-14-19/h4-9,11-14,17H,3,10,15-16H2,1-2H3,(H,23,24,25)
InChIKeyJXGCUVRNJRUWBZ-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.47
Rot. Bonds9

About N,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

N,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 18134270) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID18134270
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCc1nc(SC(C)C(=O)N(Cc2ccccc2)Cc2ccccc2)n[nH]1
InChIInChI=1S/C22H26N4OS/c1-3-10-20-23-22(25-24-20)28-17(2)21(27)26(15-18-11-6-4-7-12-18)16-19-13-8-5-9-14-19/h4-9,11-14,17H,3,10,15-16H2,1-2H3,(H,23,24,25)
InChIKeyJXGCUVRNJRUWBZ-UHFFFAOYSA-N
XLogP4.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 83478147
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylpropanamide
CID 6501399
(2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26288000
N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18134301
N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24591648
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 134000058
(2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738934
2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 18158250
N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42968926
(2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40799088
N,N-dibenzyl-2-(4-methylphenyl)sulfanylpropanamide
CID 3933523
N-cyclopropyl-2-phenyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134304

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 18134270) is N,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCCc1nc(SC(C)C(=O)N(Cc2ccccc2)Cc2ccccc2)n[nH]1.
What is the InChIKey of N,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is JXGCUVRNJRUWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-3-10-20-23-22(25-24-20)28-17(2)21(27)26(15-18-11-6-4-7-12-18)16-19-13-8-5-9-14-19/h4-9,11-14,17H,3,10,15-16H2,1-2H3,(H,23,24,25).
What are the key properties of N,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 394.54 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 18134270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).