N-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline

C19H16ClN5 — CID 71918504

IUPACN-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline
SMILESClc1ccc(CNc2cccc(Cn3cnnc3)c2)c2ncccc12
InChIInChI=1S/C19H16ClN5/c20-18-7-6-15(19-17(18)5-2-8-21-19)10-22-16-4-1-3-14(9-16)11-25-12-23-24-13-25/h1-9,12-13,22H,10-11H2
InChIKeyJIQJGBXCPPRWBW-UHFFFAOYSA-N
MW349.83 g/mol
LogP4.14
Rot. Bonds5

About N-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline

N-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline (PubChem CID 71918504) has the molecular formula C19H16ClN5 and a molecular weight of 349.83 g/mol. Its IUPAC name is N-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline
PubChem CID71918504
Molecular FormulaC19H16ClN5
Molecular Weight349.83 g/mol
Exact Mass349.11
IUPAC NameN-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline
SMILESClc1ccc(CNc2cccc(Cn3cnnc3)c2)c2ncccc12
InChIInChI=1S/C19H16ClN5/c20-18-7-6-15(19-17(18)5-2-8-21-19)10-22-16-4-1-3-14(9-16)11-25-12-23-24-13-25/h1-9,12-13,22H,10-11H2
InChIKeyJIQJGBXCPPRWBW-UHFFFAOYSA-N
XLogP4.14
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5-chloroquinolin-8-yl)methylamino]-2-methylphenol
CID 107699715
4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline
CID 115958965
N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline
CID 115958979
(5-chloroquinolin-8-yl)methylhydrazine
CID 112617928
5-[(3-chloroanilino)methyl]quinolin-8-ol
CID 698143
4-bromo-2-chloro-N-[(5-chloroquinolin-8-yl)methyl]aniline
CID 115959103
N-[(5-chloroquinolin-8-yl)methyl]-2H-tetrazol-5-amine
CID 91661943
N-[(5-chloroquinolin-8-yl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909212
N-[(5-chloroquinolin-8-yl)methyl]-2-fluoro-4-methylaniline
CID 115959079
2-[(5-chloroquinolin-8-yl)methyl]-5-methylpyrazol-3-amine
CID 112617852
1-(5-chloroquinolin-8-yl)-N-ethoxymethanamine
CID 112686388
1-(5-chloroquinolin-8-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 115697268

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline?
The IUPAC name of N-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline (CID 71918504) is N-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline.
What is the SMILES notation for N-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline?
The canonical SMILES for N-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline is Clc1ccc(CNc2cccc(Cn3cnnc3)c2)c2ncccc12.
What is the InChIKey of N-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline?
The InChIKey is JIQJGBXCPPRWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5/c20-18-7-6-15(19-17(18)5-2-8-21-19)10-22-16-4-1-3-14(9-16)11-25-12-23-24-13-25/h1-9,12-13,22H,10-11H2.
What are the key properties of N-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline?
N-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline has a molecular weight of 349.83 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline is sourced from PubChem (CID 71918504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).