N-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C18H20N4O2S2 — CID 18144418

IUPACN-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1CNC(=O)C(C)Sc1n[nH]c(Cc2cccs2)n1
InChIInChI=1S/C18H20N4O2S2/c1-12(17(23)19-11-13-6-3-4-8-15(13)24-2)26-18-20-16(21-22-18)10-14-7-5-9-25-14/h3-9,12H,10-11H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyDZJRNEQHYOWJLX-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.26
Rot. Bonds8

About N-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 18144418) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID18144418
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1CNC(=O)C(C)Sc1n[nH]c(Cc2cccs2)n1
InChIInChI=1S/C18H20N4O2S2/c1-12(17(23)19-11-13-6-3-4-8-15(13)24-2)26-18-20-16(21-22-18)10-14-7-5-9-25-14/h3-9,12H,10-11H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyDZJRNEQHYOWJLX-UHFFFAOYSA-N
XLogP3.26
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 18158250
N-cycloheptyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18144417
N-(4-ethoxyphenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
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N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18145444
N-(2,3-dichlorophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16607356
(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 8740303
N-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17434452
N-[(2-methoxyphenyl)methyl]-2-pyrimidin-2-ylsulfanylpropanamide
CID 51234035
N-[(2-methylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607594
1-(2-methyl-1H-indol-3-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16607527
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 18144418) is N-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccccc1CNC(=O)C(C)Sc1n[nH]c(Cc2cccs2)n1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is DZJRNEQHYOWJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-12(17(23)19-11-13-6-3-4-8-15(13)24-2)26-18-20-16(21-22-18)10-14-7-5-9-25-14/h3-9,12H,10-11H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 388.52 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 18144418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).