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

C21H24N4O2S — CID 24591648

IUPACN-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCc1nc(SC(C)C(=O)Nc2ccc(OCc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C21H24N4O2S/c1-3-7-19-23-21(25-24-19)28-15(2)20(26)22-17-10-12-18(13-11-17)27-14-16-8-5-4-6-9-16/h4-6,8-13,15H,3,7,14H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyHGZDZUVHNAMSGV-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.46
Rot. Bonds9

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

N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 24591648) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID24591648
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCc1nc(SC(C)C(=O)Nc2ccc(OCc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C21H24N4O2S/c1-3-7-19-23-21(25-24-19)28-15(2)20(26)22-17-10-12-18(13-11-17)27-14-16-8-5-4-6-9-16/h4-6,8-13,15H,3,7,14H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyHGZDZUVHNAMSGV-UHFFFAOYSA-N
XLogP4.46
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 24584510
(2S)-N-(4-ethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42121877
(2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40799088
N-(4-ethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51318031
(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 98384376
N-(4-ethoxyphenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16607611
(2S)-2-naphthalen-2-ylsulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 7402902
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 51318086
(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 42411065
N,N-dibenzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18134270
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 55328248
N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419685

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 24591648) is N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCCc1nc(SC(C)C(=O)Nc2ccc(OCc3ccccc3)cc2)n[nH]1.
What is the InChIKey of N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is HGZDZUVHNAMSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-3-7-19-23-21(25-24-19)28-15(2)20(26)22-17-10-12-18(13-11-17)27-14-16-8-5-4-6-9-16/h4-6,8-13,15H,3,7,14H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 396.52 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 24591648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).