N-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H21ClN4O4S — CID 41471933

IUPACN-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)n[nH]c1=O
InChIInChI=1S/C20H21ClN4O4S/c1-28-12-4-11-25-19(27)23-24-20(25)30-13-18(26)22-14-7-9-15(10-8-14)29-17-6-3-2-5-16(17)21/h2-3,5-10H,4,11-13H2,1H3,(H,22,26)(H,23,27)
InChIKeyVPGKOERANXHXNP-UHFFFAOYSA-N
MW448.93 g/mol
LogP3.78
Rot. Bonds10

About N-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41471933) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41471933
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC NameN-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)n[nH]c1=O
InChIInChI=1S/C20H21ClN4O4S/c1-28-12-4-11-25-19(27)23-24-20(25)30-13-18(26)22-14-7-9-15(10-8-14)29-17-6-3-2-5-16(17)21/h2-3,5-10H,4,11-13H2,1H3,(H,22,26)(H,23,27)
InChIKeyVPGKOERANXHXNP-UHFFFAOYSA-N
XLogP3.78
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 4885353
2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 9375858
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 40689167
3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 60603758
N-(4-chlorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7445869
N-[4-(2-chlorophenoxy)phenyl]-2-pyridin-4-ylsulfanylacetamide
CID 25386787
N-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46669153
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 2516735
N-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46685326
2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 9375935
N-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9375887
N-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51174340

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41471933) is N-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCCn1c(SCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)n[nH]c1=O.
What is the InChIKey of N-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VPGKOERANXHXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-28-12-4-11-25-19(27)23-24-20(25)30-13-18(26)22-14-7-9-15(10-8-14)29-17-6-3-2-5-16(17)21/h2-3,5-10H,4,11-13H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 448.93 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41471933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).