2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C24H22N4OS — CID 3842054

IUPAC2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCc1cccc(-n2c(CNc3ccccc3)nnc2SCC(=O)c2ccccc2)c1
InChIInChI=1S/C24H22N4OS/c1-18-9-8-14-21(15-18)28-23(16-25-20-12-6-3-7-13-20)26-27-24(28)30-17-22(29)19-10-4-2-5-11-19/h2-15,25H,16-17H2,1H3
InChIKeyWKCTVRAUDDUOJU-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.16
Rot. Bonds8

About 2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 3842054) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID3842054
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCc1cccc(-n2c(CNc3ccccc3)nnc2SCC(=O)c2ccccc2)c1
InChIInChI=1S/C24H22N4OS/c1-18-9-8-14-21(15-18)28-23(16-25-20-12-6-3-7-13-20)26-27-24(28)30-17-22(29)19-10-4-2-5-11-19/h2-15,25H,16-17H2,1H3
InChIKeyWKCTVRAUDDUOJU-UHFFFAOYSA-N
XLogP5.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 3842054) is 2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is Cc1cccc(-n2c(CNc3ccccc3)nnc2SCC(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is WKCTVRAUDDUOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-18-9-8-14-21(15-18)28-23(16-25-20-12-6-3-7-13-20)26-27-24(28)30-17-22(29)19-10-4-2-5-11-19/h2-15,25H,16-17H2,1H3.
What are the key properties of 2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 414.53 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 3842054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).