N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C17H17ClN6OS — CID 55420581

IUPACN-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)Nc2cccnc2Cl)nnc1-c1ccncc1
InChIInChI=1S/C17H17ClN6OS/c1-3-24-15(12-6-9-19-10-7-12)22-23-17(24)26-11(2)16(25)21-13-5-4-8-20-14(13)18/h4-11H,3H2,1-2H3,(H,21,25)
InChIKeyMKDPPNCWMIZUJB-UHFFFAOYSA-N
MW388.88 g/mol
LogP3.53
Rot. Bonds6

About N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 55420581) has the molecular formula C17H17ClN6OS and a molecular weight of 388.88 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID55420581
Molecular FormulaC17H17ClN6OS
Molecular Weight388.88 g/mol
Exact Mass388.09
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)Nc2cccnc2Cl)nnc1-c1ccncc1
InChIInChI=1S/C17H17ClN6OS/c1-3-24-15(12-6-9-19-10-7-12)22-23-17(24)26-11(2)16(25)21-13-5-4-8-20-14(13)18/h4-11H,3H2,1-2H3,(H,21,25)
InChIKeyMKDPPNCWMIZUJB-UHFFFAOYSA-N
XLogP3.53
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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Related Compounds

(2S)-N-(2-acetylphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739942
N-(2-acetylphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51235335
(2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738039
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7298911
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 55419308
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 71006499
(2S)-N-(4-acetamidophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7625705
(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 2615962
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739908
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 55540742
N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112770622
(2S)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7624110

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 55420581) is N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCn1c(SC(C)C(=O)Nc2cccnc2Cl)nnc1-c1ccncc1.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is MKDPPNCWMIZUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6OS/c1-3-24-15(12-6-9-19-10-7-12)22-23-17(24)26-11(2)16(25)21-13-5-4-8-20-14(13)18/h4-11H,3H2,1-2H3,(H,21,25).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 388.88 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 55420581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).