N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine

C18H19FN4S — CID 56780966

IUPACN-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine
SMILESFc1ccc(-c2ccc(CNCC3CCc4nncn4C3)s2)cc1
InChIInChI=1S/C18H19FN4S/c19-15-4-2-14(3-5-15)17-7-6-16(24-17)10-20-9-13-1-8-18-22-21-12-23(18)11-13/h2-7,12-13,20H,1,8-11H2
InChIKeyMINNNPCPJYCQKV-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.50
Rot. Bonds5

About N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine

N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine (PubChem CID 56780966) has the molecular formula C18H19FN4S and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine
PubChem CID56780966
Molecular FormulaC18H19FN4S
Molecular Weight342.44 g/mol
Exact Mass342.13
IUPAC NameN-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine
SMILESFc1ccc(-c2ccc(CNCC3CCc4nncn4C3)s2)cc1
InChIInChI=1S/C18H19FN4S/c19-15-4-2-14(3-5-15)17-7-6-16(24-17)10-20-9-13-1-8-18-22-21-12-23(18)11-13/h2-7,12-13,20H,1,8-11H2
InChIKeyMINNNPCPJYCQKV-UHFFFAOYSA-N
XLogP3.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3-Fluorophenyl)-5-(2-thienyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2970129
7-(2-Fluorophenyl)-5-(thiophen-2-yl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 4382448
5-(4-Fluorophenyl)-7-(thiophen-2-yl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 4593019
N-[(5-methylthiophen-2-yl)methyl]-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine
CID 53609462
1-(5-methylthiophen-2-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 71929240
3-(4-Ethyl-1,2,4-triazol-3-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidine
CID 53192666
3-(4-benzyl-4H-1,2,4-triazol-3-yl)-1-(2-thienylmethyl)piperidine
CID 53192692
3-(4-Benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine
CID 53192693
1-[(3-methyl-2-thienyl)methyl]-3-(4-propyl-4H-1,2,4-triazol-3-yl)piperidine
CID 53192764
3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 134788475
5-[[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 129905041
{4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl}methanamine
CID 118905595

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine?
The IUPAC name of N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine (CID 56780966) is N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine?
The canonical SMILES for N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine is Fc1ccc(-c2ccc(CNCC3CCc4nncn4C3)s2)cc1.
What is the InChIKey of N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine?
The InChIKey is MINNNPCPJYCQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4S/c19-15-4-2-14(3-5-15)17-7-6-16(24-17)10-20-9-13-1-8-18-22-21-12-23(18)11-13/h2-7,12-13,20H,1,8-11H2.
What are the key properties of N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine?
N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine has a molecular weight of 342.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine is sourced from PubChem (CID 56780966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).