4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline

C23H19N5OS — CID 171356816

IUPAC4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline
SMILESCOc1cccc(-n2cc(CNc3ccc(-c4nc5ccccc5s4)cc3)nn2)c1
InChIInChI=1S/C23H19N5OS/c1-29-20-6-4-5-19(13-20)28-15-18(26-27-28)14-24-17-11-9-16(10-12-17)23-25-21-7-2-3-8-22(21)30-23/h2-13,15,24H,14H2,1H3
InChIKeyPYIUFRHRHQNCBM-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.16
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline

4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline (PubChem CID 171356816) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline
PubChem CID171356816
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline
SMILESCOc1cccc(-n2cc(CNc3ccc(-c4nc5ccccc5s4)cc3)nn2)c1
InChIInChI=1S/C23H19N5OS/c1-29-20-6-4-5-19(13-20)28-15-18(26-27-28)14-24-17-11-9-16(10-12-17)23-25-21-7-2-3-8-22(21)30-23/h2-13,15,24H,14H2,1H3
InChIKeyPYIUFRHRHQNCBM-UHFFFAOYSA-N
XLogP5.16
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-3-methylquinolin-4-amine
CID 166219460
N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide
CID 155944475
4-(1,3-benzothiazol-2-yl)-N-ethylaniline
CID 83380375
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline
CID 47092326
1-[1-(3-methoxyphenyl)triazol-4-yl]-N-methylpropan-2-amine
CID 117167633
4-[1-(3-methoxyphenyl)triazol-4-yl]phenol
CID 156521583
2-[1-(3-methoxyphenyl)triazol-4-yl]propan-2-amine
CID 63997508
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 17359922
[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]methanamine
CID 170352699
N-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide
CID 71665760
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline
CID 60672849

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline (CID 171356816) is 4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline is COc1cccc(-n2cc(CNc3ccc(-c4nc5ccccc5s4)cc3)nn2)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline?
The InChIKey is PYIUFRHRHQNCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c1-29-20-6-4-5-19(13-20)28-15-18(26-27-28)14-24-17-11-9-16(10-12-17)23-25-21-7-2-3-8-22(21)30-23/h2-13,15,24H,14H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline?
4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline has a molecular weight of 413.51 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline is sourced from PubChem (CID 171356816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).