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

C19H19N5OS — CID 70690540

IUPACN-[[5-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCn1c(CNc2ccccc2)nnc1SCc1nc2ccccc2o1
InChIInChI=1S/C19H19N5OS/c1-2-24-17(12-20-14-8-4-3-5-9-14)22-23-19(24)26-13-18-21-15-10-6-7-11-16(15)25-18/h3-11,20H,2,12-13H2,1H3
InChIKeyLPRVHISKPCBEKC-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.34
Rot. Bonds7

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

N-[[5-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 70690540) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is N-[[5-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[5-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID70690540
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC NameN-[[5-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCn1c(CNc2ccccc2)nnc1SCc1nc2ccccc2o1
InChIInChI=1S/C19H19N5OS/c1-2-24-17(12-20-14-8-4-3-5-9-14)22-23-19(24)26-13-18-21-15-10-6-7-11-16(15)25-18/h3-11,20H,2,12-13H2,1H3
InChIKeyLPRVHISKPCBEKC-UHFFFAOYSA-N
XLogP4.34
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of N-[[5-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline (CID 70690540) is N-[[5-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for N-[[5-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for N-[[5-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline is CCn1c(CNc2ccccc2)nnc1SCc1nc2ccccc2o1.
What is the InChIKey of N-[[5-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is LPRVHISKPCBEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-2-24-17(12-20-14-8-4-3-5-9-14)22-23-19(24)26-13-18-21-15-10-6-7-11-16(15)25-18/h3-11,20H,2,12-13H2,1H3.
What are the key properties of N-[[5-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline?
N-[[5-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 365.46 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 70690540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).