N-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C26H25N5O2S — CID 16541710

IUPACN-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c2ccccc2c2cc(NC(=O)C(C)Sc3n[nH]c(-c4ccc(OC)cc4)n3)ccc21
InChIInChI=1S/C26H25N5O2S/c1-4-31-22-8-6-5-7-20(22)21-15-18(11-14-23(21)31)27-25(32)16(2)34-26-28-24(29-30-26)17-9-12-19(33-3)13-10-17/h5-16H,4H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyPXCIUSVOOBPDBP-UHFFFAOYSA-N
MW471.59 g/mol
LogP5.73
Rot. Bonds7

About N-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 16541710) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is N-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID16541710
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC NameN-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c2ccccc2c2cc(NC(=O)C(C)Sc3n[nH]c(-c4ccc(OC)cc4)n3)ccc21
InChIInChI=1S/C26H25N5O2S/c1-4-31-22-8-6-5-7-20(22)21-15-18(11-14-23(21)31)27-25(32)16(2)34-26-28-24(29-30-26)17-9-12-19(33-3)13-10-17/h5-16H,4H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyPXCIUSVOOBPDBP-UHFFFAOYSA-N
XLogP5.73
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7896701
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 8986333
(2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554250
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78722585
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 4835035
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7538172
N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419685
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 40749089
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 18273679
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554371
N-(9-ethylcarbazol-3-yl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 21167732
(2R)-N-(2-methoxyethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8986152

Frequently Asked Questions

What is the IUPAC name of N-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 16541710) is N-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCn1c2ccccc2c2cc(NC(=O)C(C)Sc3n[nH]c(-c4ccc(OC)cc4)n3)ccc21.
What is the InChIKey of N-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is PXCIUSVOOBPDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-4-31-22-8-6-5-7-20(22)21-15-18(11-14-23(21)31)27-25(32)16(2)34-26-28-24(29-30-26)17-9-12-19(33-3)13-10-17/h5-16H,4H2,1-3H3,(H,27,32)(H,28,29,30).
What are the key properties of N-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 471.59 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 16541710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).