N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine

C25H22N6S2 — CID 2408495

IUPACN-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3C)cs2)cc1
InChIInChI=1S/C25H22N6S2/c1-17-9-11-20(12-10-17)27-24-28-21(15-32-24)16-33-25-30-29-23(19-7-5-13-26-14-19)31(25)22-8-4-3-6-18(22)2/h3-15H,16H2,1-2H3,(H,27,28)
InChIKeyRWYBNPYPKMDSGY-UHFFFAOYSA-N
MW470.63 g/mol
LogP6.44
Rot. Bonds7

About N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine

N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine (PubChem CID 2408495) has the molecular formula C25H22N6S2 and a molecular weight of 470.63 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine
PubChem CID2408495
Molecular FormulaC25H22N6S2
Molecular Weight470.63 g/mol
Exact Mass470.13
IUPAC NameN-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3C)cs2)cc1
InChIInChI=1S/C25H22N6S2/c1-17-9-11-20(12-10-17)27-24-28-21(15-32-24)16-33-25-30-29-23(19-7-5-13-26-14-19)31(25)22-8-4-3-6-18(22)2/h3-15H,16H2,1-2H3,(H,27,28)
InChIKeyRWYBNPYPKMDSGY-UHFFFAOYSA-N
XLogP6.44
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.63
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine?
The IUPAC name of N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine (CID 2408495) is N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine is Cc1ccc(Nc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3C)cs2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine?
The InChIKey is RWYBNPYPKMDSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6S2/c1-17-9-11-20(12-10-17)27-24-28-21(15-32-24)16-33-25-30-29-23(19-7-5-13-26-14-19)31(25)22-8-4-3-6-18(22)2/h3-15H,16H2,1-2H3,(H,27,28).
What are the key properties of N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine?
N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine has a molecular weight of 470.63 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 2408495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).