N-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine

C24H20N6S2 — CID 71745015

IUPACN-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
SMILESc1ccc(CNc2nnc(CSc3nnc(-c4ccccc4)n3-c3ccccc3)s2)cc1
InChIInChI=1S/C24H20N6S2/c1-4-10-18(11-5-1)16-25-23-28-26-21(32-23)17-31-24-29-27-22(19-12-6-2-7-13-19)30(24)20-14-8-3-9-15-20/h1-15H,16-17H2,(H,25,28)
InChIKeyUTXXRUVGTIMJGZ-UHFFFAOYSA-N
MW456.60 g/mol
LogP5.69
Rot. Bonds8

About N-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine

N-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 71745015) has the molecular formula C24H20N6S2 and a molecular weight of 456.60 g/mol. Its IUPAC name is N-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
PubChem CID71745015
Molecular FormulaC24H20N6S2
Molecular Weight456.60 g/mol
Exact Mass456.12
IUPAC NameN-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
SMILESc1ccc(CNc2nnc(CSc3nnc(-c4ccccc4)n3-c3ccccc3)s2)cc1
InChIInChI=1S/C24H20N6S2/c1-4-10-18(11-5-1)16-25-23-28-26-21(32-23)17-31-24-29-27-22(19-12-6-2-7-13-19)30(24)20-14-8-3-9-15-20/h1-15H,16-17H2,(H,25,28)
InChIKeyUTXXRUVGTIMJGZ-UHFFFAOYSA-N
XLogP5.69
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.60
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

4-({[5-(1-naphthyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)-1,3-thiazol-2-amine
CID 1328543
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[4-phenyl-5-(m-tolylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 652364
2-[4-Phenyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-m-tolyl-acetamide
CID 653074
2-(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 655607
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(5-methyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1131991
5-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1234158
2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 2105306
4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 2117094
2-{2-[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarbothioamide
CID 2813648
5-{[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2814543
NRP1 antagonist 1
CID 156017804
N-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 979013

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine (CID 71745015) is N-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine is c1ccc(CNc2nnc(CSc3nnc(-c4ccccc4)n3-c3ccccc3)s2)cc1.
What is the InChIKey of N-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is UTXXRUVGTIMJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6S2/c1-4-10-18(11-5-1)16-25-23-28-26-21(32-23)17-31-24-29-27-22(19-12-6-2-7-13-19)30(24)20-14-8-3-9-15-20/h1-15H,16-17H2,(H,25,28).
What are the key properties of N-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine?
N-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 456.60 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 71745015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).