N-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H23N5O2S — CID 3673562

IUPACN-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccco1
InChIInChI=1S/C25H23N5O2S/c1-3-13-30-24(22-10-7-14-32-22)27-28-25(30)33-16-23(31)26-17-11-12-21-19(15-17)18-8-5-6-9-20(18)29(21)4-2/h3,5-12,14-15H,1,4,13,16H2,2H3,(H,26,31)
InChIKeyOQLIVAOQCHYGLH-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.58
Rot. Bonds8

About N-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3673562) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3673562
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC NameN-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccco1
InChIInChI=1S/C25H23N5O2S/c1-3-13-30-24(22-10-7-14-32-22)27-28-25(30)33-16-23(31)26-17-11-12-21-19(15-17)18-8-5-6-9-20(18)29(21)4-2/h3,5-12,14-15H,1,4,13,16H2,2H3,(H,26,31)
InChIKeyOQLIVAOQCHYGLH-UHFFFAOYSA-N
XLogP5.58
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3673562) is N-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccco1.
What is the InChIKey of N-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OQLIVAOQCHYGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-3-13-30-24(22-10-7-14-32-22)27-28-25(30)33-16-23(31)26-17-11-12-21-19(15-17)18-8-5-6-9-20(18)29(21)4-2/h3,5-12,14-15H,1,4,13,16H2,2H3,(H,26,31).
What are the key properties of N-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 457.56 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3673562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).