N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H16ClN5OS — CID 4797863

IUPACN-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1ccccc1
InChIInChI=1S/C19H16ClN5OS/c1-2-25-18(13-6-4-3-5-7-13)23-24-19(25)27-12-17(26)22-15-9-8-14(11-21)16(20)10-15/h3-10H,2,12H2,1H3,(H,22,26)
InChIKeyYJLIHBPQHAVOGK-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.22
Rot. Bonds6

About N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4797863) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4797863
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1ccccc1
InChIInChI=1S/C19H16ClN5OS/c1-2-25-18(13-6-4-3-5-7-13)23-24-19(25)27-12-17(26)22-15-9-8-14(11-21)16(20)10-15/h3-10H,2,12H2,1H3,(H,22,26)
InChIKeyYJLIHBPQHAVOGK-UHFFFAOYSA-N
XLogP4.22
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363022
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CID 996620
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26688998
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27444425
N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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N-(3-chloro-4-cyanophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34259295
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2085616
N-(3-chloro-4-cyanophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4797863) is N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1ccccc1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YJLIHBPQHAVOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c1-2-25-18(13-6-4-3-5-7-13)23-24-19(25)27-12-17(26)22-15-9-8-14(11-21)16(20)10-15/h3-10H,2,12H2,1H3,(H,22,26).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 397.89 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4797863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).