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

C19H16ClN5OS2 — CID 26843353

IUPACN-(3-chloro-2-methylphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cccs2)n1-n1cccc1
InChIInChI=1S/C19H16ClN5OS2/c1-13-14(20)6-4-7-15(13)21-17(26)12-28-19-23-22-18(16-8-5-11-27-16)25(19)24-9-2-3-10-24/h2-11H,12H2,1H3,(H,21,26)
InChIKeyCDFWSRAIKRLASS-UHFFFAOYSA-N
MW429.96 g/mol
LogP4.81
Rot. Bonds6

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

N-(3-chloro-2-methylphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 26843353) has the molecular formula C19H16ClN5OS2 and a molecular weight of 429.96 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID26843353
Molecular FormulaC19H16ClN5OS2
Molecular Weight429.96 g/mol
Exact Mass429.05
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cccs2)n1-n1cccc1
InChIInChI=1S/C19H16ClN5OS2/c1-13-14(20)6-4-7-15(13)21-17(26)12-28-19-23-22-18(16-8-5-11-27-16)25(19)24-9-2-3-10-24/h2-11H,12H2,1H3,(H,21,26)
InChIKeyCDFWSRAIKRLASS-UHFFFAOYSA-N
XLogP4.81
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18577144
N-(4-phenoxyphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18577127
N-(3-chloro-2-methylphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37282883
N-(3-chloro-2-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2391024
N-(2-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1155258
N-(2,6-dichlorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725614
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3932984
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 4555270
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7295362
N-(2,4-dichlorophenyl)-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725846
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1206536
2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 4277127

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 26843353) is N-(3-chloro-2-methylphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cccs2)n1-n1cccc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is CDFWSRAIKRLASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS2/c1-13-14(20)6-4-7-15(13)21-17(26)12-28-19-23-22-18(16-8-5-11-27-16)25(19)24-9-2-3-10-24/h2-11H,12H2,1H3,(H,21,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 429.96 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[(4-pyrrol-1-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 26843353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).