N-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C24H19N5O2S2 — CID 18577127

IUPACN-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccs2)n1-n1cccc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H19N5O2S2/c30-22(25-18-10-12-20(13-11-18)31-19-7-2-1-3-8-19)17-33-24-27-26-23(21-9-6-16-32-21)29(24)28-14-4-5-15-28/h1-16H,17H2,(H,25,30)
InChIKeyGNEPTEHCYCYMKX-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.64
Rot. Bonds8

About N-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 18577127) has the molecular formula C24H19N5O2S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID18577127
Molecular FormulaC24H19N5O2S2
Molecular Weight473.58 g/mol
Exact Mass473.10
IUPAC NameN-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccs2)n1-n1cccc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H19N5O2S2/c30-22(25-18-10-12-20(13-11-18)31-19-7-2-1-3-8-19)17-33-24-27-26-23(21-9-6-16-32-21)29(24)28-14-4-5-15-28/h1-16H,17H2,(H,25,30)
InChIKeyGNEPTEHCYCYMKX-UHFFFAOYSA-N
XLogP5.64
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 16537595
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 997661
2-[[5-(4-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7267693
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 46661707
N-(3-chloro-2-methylphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26843353
N-(4-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3723761
N-[4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-3-phenylpropanamide
CID 1439442
N-(4-ethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071879
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5145011
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 18285275
N-(4-phenoxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2044752
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 3371121

Frequently Asked Questions

What is the IUPAC name of N-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 18577127) is N-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2cccs2)n1-n1cccc1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GNEPTEHCYCYMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S2/c30-22(25-18-10-12-20(13-11-18)31-19-7-2-1-3-8-19)17-33-24-27-26-23(21-9-6-16-32-21)29(24)28-14-4-5-15-28/h1-16H,17H2,(H,25,30).
What are the key properties of N-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 473.58 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 18577127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).