N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine

C13H20ClN5S — CID 62430688

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine
SMILESCCNCc1cn(CCN(C)Cc2ccc(Cl)s2)nn1
InChIInChI=1S/C13H20ClN5S/c1-3-15-8-11-9-19(17-16-11)7-6-18(2)10-12-4-5-13(14)20-12/h4-5,9,15H,3,6-8,10H2,1-2H3
InChIKeyCWKLVFPVMMBMQL-UHFFFAOYSA-N
MW313.86 g/mol
LogP2.23
Rot. Bonds8

About N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine

N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine (PubChem CID 62430688) has the molecular formula C13H20ClN5S and a molecular weight of 313.86 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine
PubChem CID62430688
Molecular FormulaC13H20ClN5S
Molecular Weight313.86 g/mol
Exact Mass313.11
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine
SMILESCCNCc1cn(CCN(C)Cc2ccc(Cl)s2)nn1
InChIInChI=1S/C13H20ClN5S/c1-3-15-8-11-9-19(17-16-11)7-6-18(2)10-12-4-5-13(14)20-12/h4-5,9,15H,3,6-8,10H2,1-2H3
InChIKeyCWKLVFPVMMBMQL-UHFFFAOYSA-N
XLogP2.23
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.86
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine (CID 62430688) is N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine is CCNCc1cn(CCN(C)Cc2ccc(Cl)s2)nn1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine?
The InChIKey is CWKLVFPVMMBMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5S/c1-3-15-8-11-9-19(17-16-11)7-6-18(2)10-12-4-5-13(14)20-12/h4-5,9,15H,3,6-8,10H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine?
N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine has a molecular weight of 313.86 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine is sourced from PubChem (CID 62430688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).