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

C20H21N5OS — CID 70694735

IUPACN-[[4-ethyl-5-[(5-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCn1c(CNc2ccccc2)nnc1SCc1nc2cc(C)ccc2o1
InChIInChI=1S/C20H21N5OS/c1-3-25-18(12-21-15-7-5-4-6-8-15)23-24-20(25)27-13-19-22-16-11-14(2)9-10-17(16)26-19/h4-11,21H,3,12-13H2,1-2H3
InChIKeyUEPGUFCINZEGNJ-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.65
Rot. Bonds7

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

N-[[4-ethyl-5-[(5-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 70694735) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[[4-ethyl-5-[(5-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[4-ethyl-5-[(5-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID70694735
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC NameN-[[4-ethyl-5-[(5-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCn1c(CNc2ccccc2)nnc1SCc1nc2cc(C)ccc2o1
InChIInChI=1S/C20H21N5OS/c1-3-25-18(12-21-15-7-5-4-6-8-15)23-24-20(25)27-13-19-22-16-11-14(2)9-10-17(16)26-19/h4-11,21H,3,12-13H2,1-2H3
InChIKeyUEPGUFCINZEGNJ-UHFFFAOYSA-N
XLogP4.65
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.65
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-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of N-[[4-ethyl-5-[(5-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline (CID 70694735) is N-[[4-ethyl-5-[(5-methyl-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-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for N-[[4-ethyl-5-[(5-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline is CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(C)ccc2o1.
What is the InChIKey of N-[[4-ethyl-5-[(5-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is UEPGUFCINZEGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-3-25-18(12-21-15-7-5-4-6-8-15)23-24-20(25)27-13-19-22-16-11-14(2)9-10-17(16)26-19/h4-11,21H,3,12-13H2,1-2H3.
What are the key properties of N-[[4-ethyl-5-[(5-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
N-[[4-ethyl-5-[(5-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 379.49 g/mol, XLogP of 4.65, 7 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-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 70694735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).