N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide

C18H17ClN4OS2 — CID 30862868

IUPACN-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(SCc3ccc(Cl)s3)nnc2C2CC2)c1
InChIInChI=1S/C18H17ClN4OS2/c1-11(24)20-13-3-2-4-14(9-13)23-17(12-5-6-12)21-22-18(23)25-10-15-7-8-16(19)26-15/h2-4,7-9,12H,5-6,10H2,1H3,(H,20,24)
InChIKeyOJELDNXFBILZNG-UHFFFAOYSA-N
MW404.95 g/mol
LogP5.11
Rot. Bonds6

About N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 30862868) has the molecular formula C18H17ClN4OS2 and a molecular weight of 404.95 g/mol. Its IUPAC name is N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID30862868
Molecular FormulaC18H17ClN4OS2
Molecular Weight404.95 g/mol
Exact Mass404.05
IUPAC NameN-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(SCc3ccc(Cl)s3)nnc2C2CC2)c1
InChIInChI=1S/C18H17ClN4OS2/c1-11(24)20-13-3-2-4-14(9-13)23-17(12-5-6-12)21-22-18(23)25-10-15-7-8-16(19)26-15/h2-4,7-9,12H,5-6,10H2,1H3,(H,20,24)
InChIKeyOJELDNXFBILZNG-UHFFFAOYSA-N
XLogP5.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.95
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide with MolForge

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Related Compounds

2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 33367434
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 33368816
N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33373754
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 46673597
N-[3-[3-cyclopropyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33375180
4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 46594011
N-[3-[3-cyclopropyl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]acetamide
CID 30863025
N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46593899
N-[3-(3-cyclopropyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl)phenyl]acetamide
CID 33377214
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 33372841
N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55833002
N-[3-[3-cyclopropyl-5-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46593949

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide (CID 30862868) is N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(SCc3ccc(Cl)s3)nnc2C2CC2)c1.
What is the InChIKey of N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is OJELDNXFBILZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS2/c1-11(24)20-13-3-2-4-14(9-13)23-17(12-5-6-12)21-22-18(23)25-10-15-7-8-16(19)26-15/h2-4,7-9,12H,5-6,10H2,1H3,(H,20,24).
What are the key properties of N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 404.95 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 30862868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).