2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C26H27N5OS — CID 4675880

IUPAC2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H27N5OS/c1-29-24(18-21-10-7-9-20-8-5-6-13-23(20)21)27-28-26(29)33-19-25(32)31-16-14-30(15-17-31)22-11-3-2-4-12-22/h2-13H,14-19H2,1H3
InChIKeyQVNHSMLTPNGQCW-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.00
Rot. Bonds6

About 2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 4675880) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID4675880
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H27N5OS/c1-29-24(18-21-10-7-9-20-8-5-6-13-23(20)21)27-28-26(29)33-19-25(32)31-16-14-30(15-17-31)22-11-3-2-4-12-22/h2-13H,14-19H2,1H3
InChIKeyQVNHSMLTPNGQCW-UHFFFAOYSA-N
XLogP4.00
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 4675880) is 2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is QVNHSMLTPNGQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-29-24(18-21-10-7-9-20-8-5-6-13-23(20)21)27-28-26(29)33-19-25(32)31-16-14-30(15-17-31)22-11-3-2-4-12-22/h2-13H,14-19H2,1H3.
What are the key properties of 2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 457.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 4675880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).