4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide

C18H17ClN4O3S — CID 56524759

IUPAC4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CCC(=O)c3ccc(Cl)s3)n2)cc1
InChIInChI=1S/C18H17ClN4O3S/c1-26-12-4-2-11(3-5-12)18-21-16(22-23-18)10-20-17(25)9-6-13(24)14-7-8-15(19)27-14/h2-5,7-8H,6,9-10H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyFOCSZOCWXCWCKN-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.47
Rot. Bonds8

About 4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide

4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide (PubChem CID 56524759) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide
PubChem CID56524759
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CCC(=O)c3ccc(Cl)s3)n2)cc1
InChIInChI=1S/C18H17ClN4O3S/c1-26-12-4-2-11(3-5-12)18-21-16(22-23-18)10-20-17(25)9-6-13(24)14-7-8-15(19)27-14/h2-5,7-8H,6,9-10H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyFOCSZOCWXCWCKN-UHFFFAOYSA-N
XLogP3.47
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxo-4-(4-propylphenyl)butanamide
CID 56524362
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 56523542
4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide
CID 56524620
7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride
CID 119776049
2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 56524643
3-(2,3-dichlorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 56523967
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide
CID 56565989
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 56524003
3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527800
4-(2-ethoxyphenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]butanamide
CID 56524435
2-(4-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylpropanamide
CID 56524266
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide (CID 56524759) is 4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide is COc1ccc(-c2n[nH]c(CNC(=O)CCC(=O)c3ccc(Cl)s3)n2)cc1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide?
The InChIKey is FOCSZOCWXCWCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-26-12-4-2-11(3-5-12)18-21-16(22-23-18)10-20-17(25)9-6-13(24)14-7-8-15(19)27-14/h2-5,7-8H,6,9-10H2,1H3,(H,20,25)(H,21,22,23).
What are the key properties of 4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide?
4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide has a molecular weight of 404.88 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 56524759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).