[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone

C29H31N5OS — CID 83283661

IUPAC[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccccc2CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)CC1
InChIInChI=1S/C29H31N5OS/c1-32-16-18-33(19-17-32)28(35)26-15-9-8-14-25(26)22-36-29-31-30-27(20-23-10-4-2-5-11-23)34(29)21-24-12-6-3-7-13-24/h2-15H,16-22H2,1H3
InChIKeyWQFVANHXMKOSOI-UHFFFAOYSA-N
MW497.67 g/mol
LogP4.60
Rot. Bonds8

About [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone

[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 83283661) has the molecular formula C29H31N5OS and a molecular weight of 497.67 g/mol. Its IUPAC name is [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID83283661
Molecular FormulaC29H31N5OS
Molecular Weight497.67 g/mol
Exact Mass497.22
IUPAC Name[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccccc2CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)CC1
InChIInChI=1S/C29H31N5OS/c1-32-16-18-33(19-17-32)28(35)26-15-9-8-14-25(26)22-36-29-31-30-27(20-23-10-4-2-5-11-23)34(29)21-24-12-6-3-7-13-24/h2-15H,16-22H2,1H3
InChIKeyWQFVANHXMKOSOI-UHFFFAOYSA-N
XLogP4.60
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 83283661) is [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccccc2CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)CC1.
What is the InChIKey of [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WQFVANHXMKOSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5OS/c1-32-16-18-33(19-17-32)28(35)26-15-9-8-14-25(26)22-36-29-31-30-27(20-23-10-4-2-5-11-23)34(29)21-24-12-6-3-7-13-24/h2-15H,16-22H2,1H3.
What are the key properties of [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 497.67 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 83283661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).