N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine

C21H23N5S — CID 70717828

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine
SMILESCCn1cnnc1CN(C)Cc1cc2cccc(C)c2nc1-c1cccs1
InChIInChI=1S/C21H23N5S/c1-4-26-14-22-24-19(26)13-25(3)12-17-11-16-8-5-7-15(2)20(16)23-21(17)18-9-6-10-27-18/h5-11,14H,4,12-13H2,1-3H3
InChIKeyKTTCEGSQBOZTSR-UHFFFAOYSA-N
MW377.52 g/mol
LogP4.52
Rot. Bonds6

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine (PubChem CID 70717828) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine
PubChem CID70717828
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine
SMILESCCn1cnnc1CN(C)Cc1cc2cccc(C)c2nc1-c1cccs1
InChIInChI=1S/C21H23N5S/c1-4-26-14-22-24-19(26)13-25(3)12-17-11-16-8-5-7-15(2)20(16)23-21(17)18-9-6-10-27-18/h5-11,14H,4,12-13H2,1-3H3
InChIKeyKTTCEGSQBOZTSR-UHFFFAOYSA-N
XLogP4.52
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]cyclopropanamine
CID 26275669
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine
CID 42365015
1-(1-ethylpyrrolidin-2-yl)-N-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]methanamine
CID 45224577
(3S)-1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperidine-3-carboxamide
CID 95880650
1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol
CID 70781851
4-ethyl-3-[2-(2-methylphenyl)ethyl]-1,2,4-triazole
CID 115394754
3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid
CID 91840515
8-chloro-3-pentyl-2-thiophen-2-ylquinoline
CID 102126572
1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 77090869
1-(1-benzothiophen-3-yl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methylmethanamine
CID 131902585
N-methyl-1-(1,2-oxazol-3-yl)-N-[(6-thiophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]methanamine
CID 70762426
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350415

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine (CID 70717828) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine is CCn1cnnc1CN(C)Cc1cc2cccc(C)c2nc1-c1cccs1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine?
The InChIKey is KTTCEGSQBOZTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c1-4-26-14-22-24-19(26)13-25(3)12-17-11-16-8-5-7-15(2)20(16)23-21(17)18-9-6-10-27-18/h5-11,14H,4,12-13H2,1-3H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine has a molecular weight of 377.52 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(8-methyl-2-thiophen-2-ylquinolin-3-yl)methanamine is sourced from PubChem (CID 70717828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).