N-(3,5-dimethylphenyl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C25H25N5OS — CID 1290573

IUPACN-(3,5-dimethylphenyl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCCn1c(SCc2ccc(C(=O)Nc3cc(C)cc(C)c3)cc2)nnc1-c1ccncc1
InChIInChI=1S/C25H25N5OS/c1-4-30-23(20-9-11-26-12-10-20)28-29-25(30)32-16-19-5-7-21(8-6-19)24(31)27-22-14-17(2)13-18(3)15-22/h5-15H,4,16H2,1-3H3,(H,27,31)
InChIKeyFJZUEBJWJVUBJQ-UHFFFAOYSA-N
MW443.58 g/mol
LogP5.52
Rot. Bonds7

About N-(3,5-dimethylphenyl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-(3,5-dimethylphenyl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 1290573) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID1290573
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC NameN-(3,5-dimethylphenyl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCCn1c(SCc2ccc(C(=O)Nc3cc(C)cc(C)c3)cc2)nnc1-c1ccncc1
InChIInChI=1S/C25H25N5OS/c1-4-30-23(20-9-11-26-12-10-20)28-29-25(30)32-16-19-5-7-21(8-6-19)24(31)27-22-14-17(2)13-18(3)15-22/h5-15H,4,16H2,1-3H3,(H,27,31)
InChIKeyFJZUEBJWJVUBJQ-UHFFFAOYSA-N
XLogP5.52
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(3,5-dimethylphenyl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 1290573) is N-(3,5-dimethylphenyl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is CCn1c(SCc2ccc(C(=O)Nc3cc(C)cc(C)c3)cc2)nnc1-c1ccncc1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is FJZUEBJWJVUBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-4-30-23(20-9-11-26-12-10-20)28-29-25(30)32-16-19-5-7-21(8-6-19)24(31)27-22-14-17(2)13-18(3)15-22/h5-15H,4,16H2,1-3H3,(H,27,31).
What are the key properties of N-(3,5-dimethylphenyl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-(3,5-dimethylphenyl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 443.58 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 1290573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).