2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide

C20H22ClN5O2S2 — CID 42919324

IUPAC2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C20H22ClN5O2S2/c21-15-5-3-14(4-6-15)19-23-24-20(29)26(19)13-18(27)22-12-16(17-2-1-11-30-17)25-7-9-28-10-8-25/h1-6,11,16H,7-10,12-13H2,(H,22,27)(H,24,29)
InChIKeyDJDIHXTZXFCVOG-UHFFFAOYSA-N
MW464.02 g/mol
LogP3.51
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide (PubChem CID 42919324) has the molecular formula C20H22ClN5O2S2 and a molecular weight of 464.02 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide
PubChem CID42919324
Molecular FormulaC20H22ClN5O2S2
Molecular Weight464.02 g/mol
Exact Mass463.09
IUPAC Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C20H22ClN5O2S2/c21-15-5-3-14(4-6-15)19-23-24-20(29)26(19)13-18(27)22-12-16(17-2-1-11-30-17)25-7-9-28-10-8-25/h1-6,11,16H,7-10,12-13H2,(H,22,27)(H,24,29)
InChIKeyDJDIHXTZXFCVOG-UHFFFAOYSA-N
XLogP3.51
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.02
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 43043697
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 24544109
2-(4-chlorophenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide
CID 4964221
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide
CID 18148622
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)propanamide
CID 43057575
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]acetamide
CID 38094090
5-chloro-2-fluoro-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)benzamide
CID 18148637
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide
CID 46540579
N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-2-phenoxyacetamide
CID 2316164
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 46403299
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 27758281
2-(4-methoxyphenoxy)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide
CID 17014749

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide (CID 42919324) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide is O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide?
The InChIKey is DJDIHXTZXFCVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S2/c21-15-5-3-14(4-6-15)19-23-24-20(29)26(19)13-18(27)22-12-16(17-2-1-11-30-17)25-7-9-28-10-8-25/h1-6,11,16H,7-10,12-13H2,(H,22,27)(H,24,29).
What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide?
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide has a molecular weight of 464.02 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 42919324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).