N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline

C21H23N5OS — CID 70684238

IUPACN-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCc1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIInChI=1S/C21H23N5OS/c1-3-15-10-11-18-17(12-15)23-20(27-18)14-28-21-25-24-19(26(21)4-2)13-22-16-8-6-5-7-9-16/h5-12,22H,3-4,13-14H2,1-2H3
InChIKeyITCGLKWRNNWZSE-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.91
Rot. Bonds8

About N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline

N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 70684238) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID70684238
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC NameN-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCc1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIInChI=1S/C21H23N5OS/c1-3-15-10-11-18-17(12-15)23-20(27-18)14-28-21-25-24-19(26(21)4-2)13-22-16-8-6-5-7-9-16/h5-12,22H,3-4,13-14H2,1-2H3
InChIKeyITCGLKWRNNWZSE-UHFFFAOYSA-N
XLogP4.91
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline (CID 70684238) is N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline is CCc1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1.
What is the InChIKey of N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is ITCGLKWRNNWZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-3-15-10-11-18-17(12-15)23-20(27-18)14-28-21-25-24-19(26(21)4-2)13-22-16-8-6-5-7-9-16/h5-12,22H,3-4,13-14H2,1-2H3.
What are the key properties of N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 393.52 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 70684238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).