N-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H21N5OS — CID 4881161

IUPACN-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)Nc2ccccc2C#N)nnc1-c1cccc(C)c1
InChIInChI=1S/C21H21N5OS/c1-4-26-19(16-10-7-8-14(2)12-16)24-25-21(26)28-15(3)20(27)23-18-11-6-5-9-17(18)13-22/h5-12,15H,4H2,1-3H3,(H,23,27)
InChIKeyUKBBEYZFLIAUEN-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.26
Rot. Bonds6

About N-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 4881161) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID4881161
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC NameN-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)Nc2ccccc2C#N)nnc1-c1cccc(C)c1
InChIInChI=1S/C21H21N5OS/c1-4-26-19(16-10-7-8-14(2)12-16)24-25-21(26)28-15(3)20(27)23-18-11-6-5-9-17(18)13-22/h5-12,15H,4H2,1-3H3,(H,23,27)
InChIKeyUKBBEYZFLIAUEN-UHFFFAOYSA-N
XLogP4.26
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528439
(2R)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1164213
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782024
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46622425
(2S)-N-(2-cyanophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7681868
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 16506696
(2R)-N-(3-chlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1164217
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 6500928
(2R)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7339535
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487083
N-(2-chloro-4,6-dimethylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78841105
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7625528

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 4881161) is N-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCn1c(SC(C)C(=O)Nc2ccccc2C#N)nnc1-c1cccc(C)c1.
What is the InChIKey of N-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is UKBBEYZFLIAUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-4-26-19(16-10-7-8-14(2)12-16)24-25-21(26)28-15(3)20(27)23-18-11-6-5-9-17(18)13-22/h5-12,15H,4H2,1-3H3,(H,23,27).
What are the key properties of N-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 391.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 4881161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).