N-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine

C12H17ClN4S — CID 66192643

IUPACN-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cn(Cc2ccc(Cl)s2)nn1
InChIInChI=1S/C12H17ClN4S/c1-12(2,3)14-6-9-7-17(16-15-9)8-10-4-5-11(13)18-10/h4-5,7,14H,6,8H2,1-3H3
InChIKeyIQGDLGNRTSLOPZ-UHFFFAOYSA-N
MW284.82 g/mol
LogP2.93
Rot. Bonds4

About N-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 66192643) has the molecular formula C12H17ClN4S and a molecular weight of 284.82 g/mol. Its IUPAC name is N-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID66192643
Molecular FormulaC12H17ClN4S
Molecular Weight284.82 g/mol
Exact Mass284.09
IUPAC NameN-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cn(Cc2ccc(Cl)s2)nn1
InChIInChI=1S/C12H17ClN4S/c1-12(2,3)14-6-9-7-17(16-15-9)8-10-4-5-11(13)18-10/h4-5,7,14H,6,8H2,1-3H3
InChIKeyIQGDLGNRTSLOPZ-UHFFFAOYSA-N
XLogP2.93
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.82
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine (CID 66192643) is N-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cn(Cc2ccc(Cl)s2)nn1.
What is the InChIKey of N-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is IQGDLGNRTSLOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4S/c1-12(2,3)14-6-9-7-17(16-15-9)8-10-4-5-11(13)18-10/h4-5,7,14H,6,8H2,1-3H3.
What are the key properties of N-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 284.82 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66192643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).