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

C19H18FN5OS — CID 70690541

IUPACN-[[4-ethyl-5-[(5-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCn1c(CNc2ccccc2)nnc1SCc1nc2cc(F)ccc2o1
InChIInChI=1S/C19H18FN5OS/c1-2-25-17(11-21-14-6-4-3-5-7-14)23-24-19(25)27-12-18-22-15-10-13(20)8-9-16(15)26-18/h3-10,21H,2,11-12H2,1H3
InChIKeyUNAAMPXHSVCMMN-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.48
Rot. Bonds7

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

N-[[4-ethyl-5-[(5-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 70690541) has the molecular formula C19H18FN5OS and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[[4-ethyl-5-[(5-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[4-ethyl-5-[(5-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID70690541
Molecular FormulaC19H18FN5OS
Molecular Weight383.45 g/mol
Exact Mass383.12
IUPAC NameN-[[4-ethyl-5-[(5-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCn1c(CNc2ccccc2)nnc1SCc1nc2cc(F)ccc2o1
InChIInChI=1S/C19H18FN5OS/c1-2-25-17(11-21-14-6-4-3-5-7-14)23-24-19(25)27-12-18-22-15-10-13(20)8-9-16(15)26-18/h3-10,21H,2,11-12H2,1H3
InChIKeyUNAAMPXHSVCMMN-UHFFFAOYSA-N
XLogP4.48
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.48
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-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of N-[[4-ethyl-5-[(5-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline (CID 70690541) is N-[[4-ethyl-5-[(5-fluoro-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-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for N-[[4-ethyl-5-[(5-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline is CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(F)ccc2o1.
What is the InChIKey of N-[[4-ethyl-5-[(5-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is UNAAMPXHSVCMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5OS/c1-2-25-17(11-21-14-6-4-3-5-7-14)23-24-19(25)27-12-18-22-15-10-13(20)8-9-16(15)26-18/h3-10,21H,2,11-12H2,1H3.
What are the key properties of N-[[4-ethyl-5-[(5-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
N-[[4-ethyl-5-[(5-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 383.45 g/mol, XLogP of 4.48, 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-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 70690541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).