N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-ylpropanamide

C18H20N4O3S2 — CID 2972024

IUPACN-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-ylpropanamide
SMILESCOc1ccc(-c2nc(SC(CC(=O)NCCO)c3cccs3)n[nH]2)cc1
InChIInChI=1S/C18H20N4O3S2/c1-25-13-6-4-12(5-7-13)17-20-18(22-21-17)27-15(14-3-2-10-26-14)11-16(24)19-8-9-23/h2-7,10,15,23H,8-9,11H2,1H3,(H,19,24)(H,20,21,22)
InChIKeyFTYJATVCDCFAGM-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.87
Rot. Bonds9

About N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-ylpropanamide

N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-ylpropanamide (PubChem CID 2972024) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-ylpropanamide
PubChem CID2972024
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC NameN-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-ylpropanamide
SMILESCOc1ccc(-c2nc(SC(CC(=O)NCCO)c3cccs3)n[nH]2)cc1
InChIInChI=1S/C18H20N4O3S2/c1-25-13-6-4-12(5-7-13)17-20-18(22-21-17)27-15(14-3-2-10-26-14)11-16(24)19-8-9-23/h2-7,10,15,23H,8-9,11H2,1H3,(H,19,24)(H,20,21,22)
InChIKeyFTYJATVCDCFAGM-UHFFFAOYSA-N
XLogP2.87
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2486011
2-[4-(2-Methoxy-ethyl)-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 647446
N-[2-(4-ethyl-5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 1299132
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2611874
2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 3379129
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16282374
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17431293
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 18279828
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 1172327
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2441703
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2599287
3-(4-methoxyphenyl)-1-propionyl-N-(2-thienylmethyl)-1H-1,2,4-triazol-5-amine
CID 2972880

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-ylpropanamide (CID 2972024) is N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-ylpropanamide is COc1ccc(-c2nc(SC(CC(=O)NCCO)c3cccs3)n[nH]2)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-ylpropanamide?
The InChIKey is FTYJATVCDCFAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-25-13-6-4-12(5-7-13)17-20-18(22-21-17)27-15(14-3-2-10-26-14)11-16(24)19-8-9-23/h2-7,10,15,23H,8-9,11H2,1H3,(H,19,24)(H,20,21,22).
What are the key properties of N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-ylpropanamide?
N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-ylpropanamide has a molecular weight of 404.52 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 2972024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).