(2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C21H23N5OS — CID 40740680

IUPAC(2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(S[C@H](C)C(=O)N(CC)c2ccccc2)nnc1-c1cccnc1
InChIInChI=1S/C21H23N5OS/c1-4-14-26-19(17-10-9-13-22-15-17)23-24-21(26)28-16(3)20(27)25(5-2)18-11-7-6-8-12-18/h4,6-13,15-16H,1,5,14H2,2-3H3/t16-/m1/s1
InChIKeyMXKRGZQJGMRIDF-MRXNPFEDSA-N
MW393.52 g/mol
LogP4.06
Rot. Bonds8

About (2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 40740680) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is (2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID40740680
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name(2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(S[C@H](C)C(=O)N(CC)c2ccccc2)nnc1-c1cccnc1
InChIInChI=1S/C21H23N5OS/c1-4-14-26-19(17-10-9-13-22-15-17)23-24-21(26)28-16(3)20(27)25(5-2)18-11-7-6-8-12-18/h4,6-13,15-16H,1,5,14H2,2-3H3/t16-/m1/s1
InChIKeyMXKRGZQJGMRIDF-MRXNPFEDSA-N
XLogP4.06
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42970718
(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9487024
N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112782143
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3641292
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 51234910
(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51474735
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropanamide
CID 18091441
N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1304726
1-(4-ethylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 112774898
(2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168968
(2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1145801
(2S)-N-(ethylcarbamoyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2638972

Frequently Asked Questions

What is the IUPAC name of (2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 40740680) is (2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(S[C@H](C)C(=O)N(CC)c2ccccc2)nnc1-c1cccnc1.
What is the InChIKey of (2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is MXKRGZQJGMRIDF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-4-14-26-19(17-10-9-13-22-15-17)23-24-21(26)28-16(3)20(27)25(5-2)18-11-7-6-8-12-18/h4,6-13,15-16H,1,5,14H2,2-3H3/t16-/m1/s1.
What are the key properties of (2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 393.52 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 40740680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).