2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one

C19H27N5O2S — CID 78819723

IUPAC2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCOCCCn1cnnc1SC(C)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H27N5O2S/c1-16(27-19-21-20-15-24(19)9-6-14-26-2)18(25)23-12-10-22(11-13-23)17-7-4-3-5-8-17/h3-5,7-8,15-16H,6,9-14H2,1-2H3
InChIKeyWJUBYVMANWVQFU-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.14
Rot. Bonds8

About 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one

2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 78819723) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID78819723
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCOCCCn1cnnc1SC(C)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H27N5O2S/c1-16(27-19-21-20-15-24(19)9-6-14-26-2)18(25)23-12-10-22(11-13-23)17-7-4-3-5-8-17/h3-5,7-8,15-16H,6,9-14H2,1-2H3
InChIKeyWJUBYVMANWVQFU-UHFFFAOYSA-N
XLogP2.14
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 78759546
N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78841159
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 46630044
N-cyclohexyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78759545
(1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 78832438
N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78759447
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 46619643
N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 78865907
N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 78841161
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 51235450
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 46618453
1-(2-ethylpiperidin-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78759737

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 78819723) is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one is COCCCn1cnnc1SC(C)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is WJUBYVMANWVQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-16(27-19-21-20-15-24(19)9-6-14-26-2)18(25)23-12-10-22(11-13-23)17-7-4-3-5-8-17/h3-5,7-8,15-16H,6,9-14H2,1-2H3.
What are the key properties of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 389.53 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 78819723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).