N-(9-ethylcarbazol-3-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C31H27N5OS — CID 3819130

IUPACN-(9-ethylcarbazol-3-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccccc4)n3-c3ccc(C)cc3)ccc21
InChIInChI=1S/C31H27N5OS/c1-3-35-27-12-8-7-11-25(27)26-19-23(15-18-28(26)35)32-29(37)20-38-31-34-33-30(22-9-5-4-6-10-22)36(31)24-16-13-21(2)14-17-24/h4-19H,3,20H2,1-2H3,(H,32,37)
InChIKeyDNUOERQUPKOAJM-UHFFFAOYSA-N
MW517.66 g/mol
LogP7.10
Rot. Bonds7

About N-(9-ethylcarbazol-3-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(9-ethylcarbazol-3-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3819130) has the molecular formula C31H27N5OS and a molecular weight of 517.66 g/mol. Its IUPAC name is N-(9-ethylcarbazol-3-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(9-ethylcarbazol-3-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3819130
Molecular FormulaC31H27N5OS
Molecular Weight517.66 g/mol
Exact Mass517.19
IUPAC NameN-(9-ethylcarbazol-3-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccccc4)n3-c3ccc(C)cc3)ccc21
InChIInChI=1S/C31H27N5OS/c1-3-35-27-12-8-7-11-25(27)26-19-23(15-18-28(26)35)32-29(37)20-38-31-34-33-30(22-9-5-4-6-10-22)36(31)24-16-13-21(2)14-17-24/h4-19H,3,20H2,1-2H3,(H,32,37)
InChIKeyDNUOERQUPKOAJM-UHFFFAOYSA-N
XLogP7.10
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-bromophenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4257607
N-(4-bromo-3-chlorophenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126349092
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156974
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 3371121
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 51135523
2-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126110598
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042103
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21371226
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 3297869
N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779
N-(4-acetamidophenyl)-2-[[4-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395797

Frequently Asked Questions

What is the IUPAC name of N-(9-ethylcarbazol-3-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(9-ethylcarbazol-3-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3819130) is N-(9-ethylcarbazol-3-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(9-ethylcarbazol-3-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(9-ethylcarbazol-3-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccccc4)n3-c3ccc(C)cc3)ccc21.
What is the InChIKey of N-(9-ethylcarbazol-3-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DNUOERQUPKOAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5OS/c1-3-35-27-12-8-7-11-25(27)26-19-23(15-18-28(26)35)32-29(37)20-38-31-34-33-30(22-9-5-4-6-10-22)36(31)24-16-13-21(2)14-17-24/h4-19H,3,20H2,1-2H3,(H,32,37).
What are the key properties of N-(9-ethylcarbazol-3-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(9-ethylcarbazol-3-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 517.66 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-ethylcarbazol-3-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3819130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).