2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C17H23N5O3S — CID 3181207

IUPAC2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCOCCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1
InChIInChI=1S/C17H23N5O3S/c1-24-10-2-7-22-16(14-3-5-18-6-4-14)19-20-17(22)26-13-15(23)21-8-11-25-12-9-21/h3-6H,2,7-13H2,1H3
InChIKeyDPLKDNFLKVOXAG-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.33
Rot. Bonds8

About 2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 3181207) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID3181207
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCOCCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1
InChIInChI=1S/C17H23N5O3S/c1-24-10-2-7-22-16(14-3-5-18-6-4-14)19-20-17(22)26-13-15(23)21-8-11-25-12-9-21/h3-6H,2,7-13H2,1H3
InChIKeyDPLKDNFLKVOXAG-UHFFFAOYSA-N
XLogP1.33
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170470
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 24580241
2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 39921654
1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112774508
N-(2,4-dimethylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170481
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 16880874
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7808891
4-[4-(2-methoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 47095776
2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7116661
1-morpholin-4-yl-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1456149
1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7649009
1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2340477

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 3181207) is 2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is COCCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is DPLKDNFLKVOXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-24-10-2-7-22-16(14-3-5-18-6-4-14)19-20-17(22)26-13-15(23)21-8-11-25-12-9-21/h3-6H,2,7-13H2,1H3.
What are the key properties of 2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 377.47 g/mol, XLogP of 1.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 3181207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).