8-(4-methoxyphenyl)-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide

C26H25N5OS — CID 51360947

IUPAC8-(4-methoxyphenyl)-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide
SMILESCOc1ccc(-c2ccc3c(c2)CN(C(=S)NCCc2ccccc2)Cc2cnnn2-3)cc1
InChIInChI=1S/C26H25N5OS/c1-32-24-10-7-20(8-11-24)21-9-12-25-22(15-21)17-30(18-23-16-28-29-31(23)25)26(33)27-14-13-19-5-3-2-4-6-19/h2-12,15-16H,13-14,17-18H2,1H3,(H,27,33)
InChIKeyFNZCQKWXQKFQRL-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.38
Rot. Bonds5

About 8-(4-methoxyphenyl)-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide

8-(4-methoxyphenyl)-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide (PubChem CID 51360947) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide
PubChem CID51360947
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name8-(4-methoxyphenyl)-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide
SMILESCOc1ccc(-c2ccc3c(c2)CN(C(=S)NCCc2ccccc2)Cc2cnnn2-3)cc1
InChIInChI=1S/C26H25N5OS/c1-32-24-10-7-20(8-11-24)21-9-12-25-22(15-21)17-30(18-23-16-28-29-31(23)25)26(33)27-14-13-19-5-3-2-4-6-19/h2-12,15-16H,13-14,17-18H2,1H3,(H,27,33)
InChIKeyFNZCQKWXQKFQRL-UHFFFAOYSA-N
XLogP4.38
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
The IUPAC name of 8-(4-methoxyphenyl)-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide (CID 51360947) is 8-(4-methoxyphenyl)-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide.
What is the SMILES notation for 8-(4-methoxyphenyl)-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
The canonical SMILES for 8-(4-methoxyphenyl)-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide is COc1ccc(-c2ccc3c(c2)CN(C(=S)NCCc2ccccc2)Cc2cnnn2-3)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
The InChIKey is FNZCQKWXQKFQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-32-24-10-7-20(8-11-24)21-9-12-25-22(15-21)17-30(18-23-16-28-29-31(23)25)26(33)27-14-13-19-5-3-2-4-6-19/h2-12,15-16H,13-14,17-18H2,1H3,(H,27,33).
What are the key properties of 8-(4-methoxyphenyl)-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide?
8-(4-methoxyphenyl)-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide has a molecular weight of 455.59 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-N-(2-phenylethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide is sourced from PubChem (CID 51360947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).