N-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline

C19H18ClN5OS — CID 70682122

IUPACN-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCn1c(CNc2ccccc2)nnc1SCc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C19H18ClN5OS/c1-2-25-17(11-21-14-6-4-3-5-7-14)23-24-19(25)27-12-18-22-15-9-8-13(20)10-16(15)26-18/h3-10,21H,2,11-12H2,1H3
InChIKeySXXIIWDKNIMVOA-UHFFFAOYSA-N
MW399.91 g/mol
LogP5.00
Rot. Bonds7

About N-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline

N-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 70682122) has the molecular formula C19H18ClN5OS and a molecular weight of 399.91 g/mol. Its IUPAC name is N-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID70682122
Molecular FormulaC19H18ClN5OS
Molecular Weight399.91 g/mol
Exact Mass399.09
IUPAC NameN-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCn1c(CNc2ccccc2)nnc1SCc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C19H18ClN5OS/c1-2-25-17(11-21-14-6-4-3-5-7-14)23-24-19(25)27-12-18-22-15-9-8-13(20)10-16(15)26-18/h3-10,21H,2,11-12H2,1H3
InChIKeySXXIIWDKNIMVOA-UHFFFAOYSA-N
XLogP5.00
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.91
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline
CID 1082168
2-[[5-[(3-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 865523
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole
CID 17413663
2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126333000
6-chloro-2-[(5-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole
CID 162753031
2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1132393
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 103046802
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
2-(4-chlorophenyl)-5-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 28563705
4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide
CID 62705664
N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline
CID 115472577
[5-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 79256281

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of N-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline (CID 70682122) is N-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for N-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for N-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline is CCn1c(CNc2ccccc2)nnc1SCc1nc2ccc(Cl)cc2o1.
What is the InChIKey of N-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is SXXIIWDKNIMVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5OS/c1-2-25-17(11-21-14-6-4-3-5-7-14)23-24-19(25)27-12-18-22-15-9-8-13(20)10-16(15)26-18/h3-10,21H,2,11-12H2,1H3.
What are the key properties of N-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline?
N-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 399.91 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(6-chloro-1,3-benzoxazol-2-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 70682122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).