1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride

C11H14BrClN4S — CID 71896268

IUPAC1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride
SMILESBrc1ccc(CNCc2nnc3n2CCC3)s1.Cl
InChIInChI=1S/C11H13BrN4S.ClH/c12-9-4-3-8(17-9)6-13-7-11-15-14-10-2-1-5-16(10)11;/h3-4,13H,1-2,5-7H2;1H
InChIKeyKBZXNEOYAOXWOK-UHFFFAOYSA-N
MW349.69 g/mol
LogP2.76
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride

1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride (PubChem CID 71896268) has the molecular formula C11H14BrClN4S and a molecular weight of 349.69 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride
PubChem CID71896268
Molecular FormulaC11H14BrClN4S
Molecular Weight349.69 g/mol
Exact Mass347.98
IUPAC Name1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride
SMILESBrc1ccc(CNCc2nnc3n2CCC3)s1.Cl
InChIInChI=1S/C11H13BrN4S.ClH/c12-9-4-3-8(17-9)6-13-7-11-15-14-10-2-1-5-16(10)11;/h3-4,13H,1-2,5-7H2;1H
InChIKeyKBZXNEOYAOXWOK-UHFFFAOYSA-N
XLogP2.76
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.69
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride with MolForge

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Related Compounds

1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 113226497
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-(1,3-thiazol-5-yl)methanamine
CID 103792668
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
1-[4-(2-bromophenyl)phenyl]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine
CID 166180999
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)aniline
CID 60722553
1-(cyclopropylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 111020585
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline
CID 54920883
N-[(5-bromothiophen-2-yl)methyl]-1-cyclobutylmethanamine
CID 43298343
1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride
CID 154919057
1-(5-bromothiophen-2-yl)-N-[(1-ethylimidazol-2-yl)methyl]methanamine
CID 62350136
N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28658161
2-phenoxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 107077354

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride?
The IUPAC name of 1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride (CID 71896268) is 1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride is Brc1ccc(CNCc2nnc3n2CCC3)s1.Cl.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride?
The InChIKey is KBZXNEOYAOXWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S.ClH/c12-9-4-3-8(17-9)6-13-7-11-15-14-10-2-1-5-16(10)11;/h3-4,13H,1-2,5-7H2;1H.
What are the key properties of 1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride?
1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride has a molecular weight of 349.69 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride is sourced from PubChem (CID 71896268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).