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

C19H18ClN5OS — CID 8738039

IUPAC(2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(S[C@H](C)C(=O)Nc2cccnc2Cl)nnc1-c1ccccc1
InChIInChI=1S/C19H18ClN5OS/c1-3-12-25-17(14-8-5-4-6-9-14)23-24-19(25)27-13(2)18(26)22-15-10-7-11-21-16(15)20/h3-11,13H,1,12H2,2H3,(H,22,26)/t13-/m1/s1
InChIKeyGCFLSZVLQQMUJG-CYBMUJFWSA-N
MW399.91 g/mol
LogP4.30
Rot. Bonds7

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

(2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8738039) has the molecular formula C19H18ClN5OS and a molecular weight of 399.91 g/mol. Its IUPAC name is (2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8738039
Molecular FormulaC19H18ClN5OS
Molecular Weight399.91 g/mol
Exact Mass399.09
IUPAC Name(2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(S[C@H](C)C(=O)Nc2cccnc2Cl)nnc1-c1ccccc1
InChIInChI=1S/C19H18ClN5OS/c1-3-12-25-17(14-8-5-4-6-9-14)23-24-19(25)27-13(2)18(26)22-15-10-7-11-21-16(15)20/h3-11,13H,1,12H2,2H3,(H,22,26)/t13-/m1/s1
InChIKeyGCFLSZVLQQMUJG-CYBMUJFWSA-N
XLogP4.30
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.91
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738068
(2S)-N-(2-ethoxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738051
(2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40808804
(2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7869619
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 18290483
N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55420581
(2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8851959
(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7168890
N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418200
(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7168554
(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9487024
4-[[(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7168912

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8738039) is (2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(S[C@H](C)C(=O)Nc2cccnc2Cl)nnc1-c1ccccc1.
What is the InChIKey of (2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is GCFLSZVLQQMUJG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18ClN5OS/c1-3-12-25-17(14-8-5-4-6-9-14)23-24-19(25)27-13(2)18(26)22-15-10-7-11-21-16(15)20/h3-11,13H,1,12H2,2H3,(H,22,26)/t13-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 399.91 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8738039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).