N-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine

C12H15ClN4S — CID 79420420

IUPACN-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
SMILESCC(NCc1cc(Cl)cs1)c1nnc2n1CCC2
InChIInChI=1S/C12H15ClN4S/c1-8(14-6-10-5-9(13)7-18-10)12-16-15-11-3-2-4-17(11)12/h5,7-8,14H,2-4,6H2,1H3
InChIKeyIJRRYKRJZDMOQW-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.79
Rot. Bonds4

About N-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine

N-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine (PubChem CID 79420420) has the molecular formula C12H15ClN4S and a molecular weight of 282.80 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
PubChem CID79420420
Molecular FormulaC12H15ClN4S
Molecular Weight282.80 g/mol
Exact Mass282.07
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
SMILESCC(NCc1cc(Cl)cs1)c1nnc2n1CCC2
InChIInChI=1S/C12H15ClN4S/c1-8(14-6-10-5-9(13)7-18-10)12-16-15-11-3-2-4-17(11)12/h5,7-8,14H,2-4,6H2,1H3
InChIKeyIJRRYKRJZDMOQW-UHFFFAOYSA-N
XLogP2.79
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 75422445
N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 71929427
N-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43746961
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811832
(1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 52910511
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-(thiophen-3-ylmethyl)ethanamine
CID 71929315
5-chloro-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyrimidin-2-amine
CID 75517708
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pentan-3-amine
CID 43748148
N-[(2,6-difluorophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43748063
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 62748591
N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 79419866
N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43433211

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine (CID 79420420) is N-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine is CC(NCc1cc(Cl)cs1)c1nnc2n1CCC2.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
The InChIKey is IJRRYKRJZDMOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4S/c1-8(14-6-10-5-9(13)7-18-10)12-16-15-11-3-2-4-17(11)12/h5,7-8,14H,2-4,6H2,1H3.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
N-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine has a molecular weight of 282.80 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine is sourced from PubChem (CID 79420420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).